(2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-benzyl-4-({[3-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide

• ChemBase编号: 582381
• 分子式: C29H30F3N3O3
• 平均质量: 525.5620096
• 单一同位素质量: 525.2239265
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@@H](C1)NCc1cc(C(F)(F)F)ccc1)Cc1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1ccccc1)NCc1cccc(c1)C(F)(F)F)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H30F3N3O3/c30-29(31,32)23-8-4-7-22(13-23)16-34-24-15-25(35(18-24)17-21-5-2-1-3-6-21)28(36)33-12-11-20-9-10-26-27(14-20)38-19-37-26/h1-10,13-14,24-25,34H,11-12,15-19H2,(H,33,36)/t24-,25-/m0/s1
• InChIKey: OTHYUPFCRJPMFG-DQEYMECFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-benzyl-4-({[3-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-benzyl-4-({[3-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• 别名: (4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-benzyl-4-{[3-(trifluoromethyl)benzyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.394813
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6529381
• LogD (pH = 7.4): 3.14476
• Log P: 4.8438034
• 摩尔折射率: 138.1613 cm^3
• 极化性: 53.0352 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 5.28
• LOG S: -5.17
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 9