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methyl (2S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(2-phenylbenzamido)pyrrolidine-2-carboxylate
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ChemBase ID:
340491
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Molecular Formular:
C28H30N2O5
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Molecular Mass:
474.5482
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Monoisotopic Mass:
474.21547207
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SMILES and InChIs
SMILES:
N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2c(c3ccccc3)cccc2)C1)Cc1cc(cc(c1)OC)OC
Canonical SMILES:
COC(=O)[C@@H]1C[C@H](CN1Cc1cc(OC)cc(c1)OC)NC(=O)c1ccccc1c1ccccc1
InChI:
InChI=1S/C28H30N2O5/c1-33-22-13-19(14-23(16-22)34-2)17-30-18-21(15-26(30)28(32)35-3)29-27(31)25-12-8-7-11-24(25)20-9-5-4-6-10-20/h4-14,16,21,26H,15,17-18H2,1-3H3,(H,29,31)/t21-,26+/m1/s1
InChIKey:
OCXWWIMEHWZQPU-RLWLMLJZSA-N
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Cite this record
CBID:340491 http://www.chembase.cn/molecule-340491.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl (2S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(2-phenylbenzamido)pyrrolidine-2-carboxylate
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IUPAC Traditional name
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methyl (2S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(2-phenylbenzamido)pyrrolidine-2-carboxylate
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Synonyms
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methyl (4R)-4-[(2-biphenylylcarbonyl)amino]-1-(3,5-dimethoxybenzyl)-L-prolinate
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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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15.546241
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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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3.676745
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LogD (pH = 7.4)
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3.9027996
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Log P
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3.906598
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Molar Refractivity
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133.893 cm3
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Polarizability
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53.191017 Å3
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Polar Surface Area
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77.1 Å2
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Rotatable Bonds
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9
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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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4.31
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LOG S
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-5.46
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Polar Surface Area
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77.1 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