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N-[(2R,3R)-2-methoxy-1'-{[4-(pyrrolidin-1-yl)phenyl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
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ChemBase ID:
340185
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Molecular Formular:
C28H37N3O2S
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Molecular Mass:
479.67728
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Monoisotopic Mass:
479.26064844
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SMILES and InChIs
SMILES:
C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(CC2)Cc1ccc(N2CCCC2)cc1
Canonical SMILES:
CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1ccc(cc1)N1CCCC1
InChI:
InChI=1S/C28H37N3O2S/c1-33-27-26(29-25(32)20-34-2)23-7-3-4-8-24(23)28(27)13-17-30(18-14-28)19-21-9-11-22(12-10-21)31-15-5-6-16-31/h3-4,7-12,26-27H,5-6,13-20H2,1-2H3,(H,29,32)/t26-,27+/m1/s1
InChIKey:
KMPFRXYCBJVJJJ-SXOMAYOGSA-N
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Cite this record
CBID:340185 http://www.chembase.cn/molecule-340185.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(2R,3R)-2-methoxy-1'-{[4-(pyrrolidin-1-yl)phenyl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
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IUPAC Traditional name
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N-[(2R,3R)-2-methoxy-1'-{[4-(pyrrolidin-1-yl)phenyl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
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Synonyms
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N-{(2R*,3R*)-2-methoxy-1'-[4-(1-pyrrolidinyl)benzyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-(methylthio)acetamide
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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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13.236644
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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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0.9158249
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LogD (pH = 7.4)
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2.7695932
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Log P
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3.8682745
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Molar Refractivity
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142.1257 cm3
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Polarizability
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54.831207 Å3
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Polar Surface Area
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44.81 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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1
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Log P
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4.26
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LOG S
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-5.9
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Polar Surface Area
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44.81 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent