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(1S,3R)-3-amino-N-[(3-methoxy-2-propoxyphenyl)methyl]cyclopentane-1-carboxamide
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ChemBase ID:
341137
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Molecular Formular:
C17H26N2O3
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Molecular Mass:
306.39994
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Monoisotopic Mass:
306.1943427
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SMILES and InChIs
SMILES:
C(=O)(NCc1c(c(OC)ccc1)OCCC)[C@@H]1C[C@H](N)CC1
Canonical SMILES:
CCCOc1c(cccc1OC)CNC(=O)[C@H]1CC[C@H](C1)N
InChI:
InChI=1S/C17H26N2O3/c1-3-9-22-16-13(5-4-6-15(16)21-2)11-19-17(20)12-7-8-14(18)10-12/h4-6,12,14H,3,7-11,18H2,1-2H3,(H,19,20)/t12-,14+/m0/s1
InChIKey:
LXXIMYSURDUQLJ-GXTWGEPZSA-N
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Cite this record
CBID:341137 http://www.chembase.cn/molecule-341137.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,3R)-3-amino-N-[(3-methoxy-2-propoxyphenyl)methyl]cyclopentane-1-carboxamide
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IUPAC Traditional name
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(1S,3R)-3-amino-N-[(3-methoxy-2-propoxyphenyl)methyl]cyclopentane-1-carboxamide
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Synonyms
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(1S*,3R*)-3-amino-N-(3-methoxy-2-propoxybenzyl)cyclopentanecarboxamide
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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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15.456398
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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-1.367329
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LogD (pH = 7.4)
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-0.9630538
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Log P
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1.6571819
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Molar Refractivity
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86.1024 cm3
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Polarizability
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33.94097 Å3
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Polar Surface Area
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73.58 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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4
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H Donor
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2
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Log P
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1.34
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LOG S
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-2.58
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Polar Surface Area
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73.58 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent