(2S,4R)-4-({[4-(benzyloxy)phenyl]methyl}amino)-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide

• ChemBase编号: 445199
• 分子式: C31H38FN3O2
• 平均质量: 503.6507232
• 单一同位素质量: 503.29480569
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@H](C1)NCc1ccc(OCc2ccccc2)cc1)CC(C)C
• Canonical SMILES: CC(CN1C[C@@H](C[C@H]1C(=O)NCCc1ccccc1F)NCc1ccc(cc1)OCc1ccccc1)C
• InChI: InChI=1S/C31H38FN3O2/c1-23(2)20-35-21-27(18-30(35)31(36)33-17-16-26-10-6-7-11-29(26)32)34-19-24-12-14-28(15-13-24)37-22-25-8-4-3-5-9-25/h3-15,23,27,30,34H,16-22H2,1-2H3,(H,33,36)/t27-,30+/m1/s1
• InChIKey: HNMZLPQMAXZGFK-OFSOJUDTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-({[4-(benzyloxy)phenyl]methyl}amino)-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-({[4-(benzyloxy)phenyl]methyl}amino)-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-{[4-(benzyloxy)benzyl]amino}-N-[2-(2-fluorophenyl)ethyl]-1-isobutyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.009291
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0606713
• LogD (pH = 7.4): 3.7739933
• Log P: 5.5720553
• 摩尔折射率: 146.8445 cm^3
• 极化性: 57.31707 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 6.46
• LOG S: -5.97
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 11