(2S,4S)-4-amino-1-({1-[(2-fluorophenyl)methyl]-1H-indol-3-yl}methyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 584401
• 分子式: C22H25FN4O
• 平均质量: 380.4585032
• 单一同位素质量: 380.20123966
• SMILES: n1(cc(c2c1cccc2)CN1[C@H](C(=O)NC)C[C@@H](C1)N)Cc1c(F)cccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1cn(c2c1cccc2)Cc1ccccc1F)N
• InChI: InChI=1S/C22H25FN4O/c1-25-22(28)21-10-17(24)14-27(21)13-16-12-26(20-9-5-3-7-18(16)20)11-15-6-2-4-8-19(15)23/h2-9,12,17,21H,10-11,13-14,24H2,1H3,(H,25,28)/t17-,21-/m0/s1
• InChIKey: FVTICCHVKGBECS-UWJYYQICSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-({1-[(2-fluorophenyl)methyl]-1H-indol-3-yl}methyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-({1-[(2-fluorophenyl)methyl]indol-3-yl}methyl)-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-{[1-(2-fluorobenzyl)-1H-indol-3-yl]methyl}-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.379709
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0009922
• LogD (pH = 7.4): 0.40549675
• Log P: 2.3621469
• 摩尔折射率: 108.4781 cm^3
• 极化性: 42.962822 Å^3
• 极化表面积: 63.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.45
• 极化表面积: 63.29 Å^2
• 可自由旋转的化学键: 5