(2S,4S)-1-benzyl-4-{[(2,3-dimethoxyphenyl)methyl]amino}-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide

• ChemBase编号: 655796
• 分子式: C29H34FN3O3
• 平均质量: 491.5969632
• 单一同位素质量: 491.25842018
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](C1)NCc1c(c(OC)ccc1)OC)Cc1ccccc1
• Canonical SMILES: COc1c(CN[C@@H]2CN([C@@H](C2)C(=O)NCCc2ccccc2F)Cc2ccccc2)cccc1OC
• InChI: InChI=1S/C29H34FN3O3/c1-35-27-14-8-12-23(28(27)36-2)18-32-24-17-26(33(20-24)19-21-9-4-3-5-10-21)29(34)31-16-15-22-11-6-7-13-25(22)30/h3-14,24,26,32H,15-20H2,1-2H3,(H,31,34)/t24-,26-/m0/s1
• InChIKey: LHVOUMSNDCFVSH-AHWVRZQESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-benzyl-4-{[(2,3-dimethoxyphenyl)methyl]amino}-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-benzyl-4-{[(2,3-dimethoxyphenyl)methyl]amino}-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
• 别名: (4S)-1-benzyl-4-[(2,3-dimethoxybenzyl)amino]-N-[2-(2-fluorophenyl)ethyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.660204
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2371566
• LogD (pH = 7.4): 2.9738307
• Log P: 4.170081
• 摩尔折射率: 139.5635 cm^3
• 极化性: 54.303516 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.63
• LOG S: -4.36
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 9