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N-[(2R,3R)-1'-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
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ChemBase ID:
340333
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Molecular Formular:
C26H37ClN4O3
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Molecular Mass:
489.04998
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Monoisotopic Mass:
488.25541874
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SMILES and InChIs
SMILES:
c1(c(n(nc1C)C)Cl)CN1CCC2(c3c([C@@H](NC(=O)C(C)C)[C@@H]2OCCOC)cccc3)CC1
Canonical SMILES:
COCCO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)Cc1c(C)nn(c1Cl)C)cccc2
InChI:
InChI=1S/C26H37ClN4O3/c1-17(2)25(32)28-22-19-8-6-7-9-21(19)26(23(22)34-15-14-33-5)10-12-31(13-11-26)16-20-18(3)29-30(4)24(20)27/h6-9,17,22-23H,10-16H2,1-5H3,(H,28,32)/t22-,23+/m1/s1
InChIKey:
HXHOSZXIJUPRQP-PKTZIBPZSA-N
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Cite this record
CBID:340333 http://www.chembase.cn/molecule-340333.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(2R,3R)-1'-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
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IUPAC Traditional name
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N-[(2R,3R)-1'-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
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Synonyms
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N-[(2R*,3R*)-1'-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-methylpropanamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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12.801122
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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0.17370047
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LogD (pH = 7.4)
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1.9479983
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Log P
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2.8156908
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Molar Refractivity
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146.2216 cm3
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Polarizability
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52.4443 Å3
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Polar Surface Area
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68.62 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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1
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Log P
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3.03
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LOG S
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-4.97
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Polar Surface Area
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68.62 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent