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N-[(2R,3R)-1'-(2-cyclohexylacetyl)-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
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ChemBase ID:
370470
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Molecular Formular:
C28H42N2O4
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Molecular Mass:
470.64408
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Monoisotopic Mass:
470.31445783
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SMILES and InChIs
SMILES:
C12(c3c([C@@H](NC(=O)C(C)C)[C@@H]1OCCOC)cccc3)CCN(C(=O)CC1CCCCC1)CC2
Canonical SMILES:
COCCO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)C(=O)CC1CCCCC1)cccc2
InChI:
InChI=1S/C28H42N2O4/c1-20(2)27(32)29-25-22-11-7-8-12-23(22)28(26(25)34-18-17-33-3)13-15-30(16-14-28)24(31)19-21-9-5-4-6-10-21/h7-8,11-12,20-21,25-26H,4-6,9-10,13-19H2,1-3H3,(H,29,32)/t25-,26+/m1/s1
InChIKey:
ABUZOQKRRCJSNZ-FTJBHMTQSA-N
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Cite this record
CBID:370470 http://www.chembase.cn/molecule-370470.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(2R,3R)-1'-(2-cyclohexylacetyl)-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'-(2-cyclohexylacetyl)-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'-(cyclohexylacetyl)-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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13.26937
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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3.7419293
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LogD (pH = 7.4)
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3.7419295
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Log P
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3.74193
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Molar Refractivity
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133.3567 cm3
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Polarizability
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52.451187 Å3
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Polar Surface Area
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67.87 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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4
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H Donor
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1
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Log P
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3.23
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LOG S
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-6.01
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Polar Surface Area
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67.87 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