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

• ChemBase编号: 511616
• 分子式: C26H37FN4O
• 平均质量: 440.5965832
• 单一同位素质量: 440.29514004
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](C1)NCc1ccc(N(C)C)cc1)CC(C)C
• Canonical SMILES: CC(CN1C[C@H](C[C@H]1C(=O)NCCc1ccccc1F)NCc1ccc(cc1)N(C)C)C
• InChI: InChI=1S/C26H37FN4O/c1-19(2)17-31-18-22(29-16-20-9-11-23(12-10-20)30(3)4)15-25(31)26(32)28-14-13-21-7-5-6-8-24(21)27/h5-12,19,22,25,29H,13-18H2,1-4H3,(H,28,32)/t22-,25-/m0/s1
• InChIKey: HOYBUKLGILFMRT-DHLKQENFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.140388
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.49504268
• LogD (pH = 7.4): 2.1328354
• Log P: 4.1132975
• 摩尔折射率: 130.1973 cm^3
• 极化性: 50.025436 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.94
• LOG S: -4.76
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 8