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

• ChemBase编号: 830943
• 分子式: C26H36FN3O3
• 平均质量: 457.5807432
• 单一同位素质量: 457.27407025
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](C1)NCc1cc(c(cc1)OC)OC)CC(C)C
• Canonical SMILES: COc1cc(CN[C@@H]2CN([C@@H](C2)C(=O)NCCc2ccccc2F)CC(C)C)ccc1OC
• InChI: InChI=1S/C26H36FN3O3/c1-18(2)16-30-17-21(29-15-19-9-10-24(32-3)25(13-19)33-4)14-23(30)26(31)28-12-11-20-7-5-6-8-22(20)27/h5-10,13,18,21,23,29H,11-12,14-17H2,1-4H3,(H,28,31)/t21-,23-/m0/s1
• InChIKey: SWPDPJCXYWYMGE-GMAHTHKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.806604
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.23096168
• LogD (pH = 7.4): 2.0160928
• Log P: 3.689911
• 摩尔折射率: 128.6951 cm^3
• 极化性: 50.237396 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: 4.35
• LOG S: -3.85
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 8