(2S,4R)-4-(3-cyanobenzamido)-N-[(2-methyl-1H-indol-5-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 426208
• 分子式: C23H23N5O2
• 平均质量: 401.46102
• 单一同位素质量: 401.185175
• SMILES: [nH]1c(cc2c1ccc(c2)CNC(=O)[C@H]1NC[C@H](NC(=O)c2cc(C#N)ccc2)C1)C
• Canonical SMILES: N#Cc1cccc(c1)C(=O)N[C@H]1CN[C@@H](C1)C(=O)NCc1ccc2c(c1)cc([nH]2)C
• InChI: InChI=1S/C23H23N5O2/c1-14-7-18-9-16(5-6-20(18)27-14)12-26-23(30)21-10-19(13-25-21)28-22(29)17-4-2-3-15(8-17)11-24/h2-9,19,21,25,27H,10,12-13H2,1H3,(H,26,30)(H,28,29)/t19-,21+/m1/s1
• InChIKey: XKPQWYAWTIBEEA-CTNGQTDRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(3-cyanobenzamido)-N-[(2-methyl-1H-indol-5-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(3-cyanobenzamido)-N-[(2-methyl-1H-indol-5-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-[(3-cyanobenzoyl)amino]-N-[(2-methyl-1H-indol-5-yl)methyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.099154
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.4120536
• LogD (pH = 7.4): 0.07304526
• Log P: 1.6169263
• 摩尔折射率: 114.4433 cm^3
• 极化性: 44.60097 Å^3
• 极化表面积: 109.81 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: 4
• 质子供体: 4
• Log P: 2.04
• LOG S: -4.13
• 极化表面积: 109.81 Å^2
• 可自由旋转的化学键: 5