(2S,4R)-4-[(3-cyanopyridin-2-yl)amino]-1-(1H-indol-5-ylmethyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 610298
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: N1([C@H](C(=O)NC)C[C@@H](Nc2c(C#N)cccn2)C1)Cc1cc2c([nH]cc2)cc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1ccc2c(c1)cc[nH]2)Nc1ncccc1C#N
• InChI: InChI=1S/C21H22N6O/c1-23-21(28)19-10-17(26-20-16(11-22)3-2-7-25-20)13-27(19)12-14-4-5-18-15(9-14)6-8-24-18/h2-9,17,19,24H,10,12-13H2,1H3,(H,23,28)(H,25,26)/t17-,19+/m1/s1
• InChIKey: LTECJPQHUHAOIA-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-[(3-cyanopyridin-2-yl)amino]-1-(1H-indol-5-ylmethyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-[(3-cyanopyridin-2-yl)amino]-1-(1H-indol-5-ylmethyl)-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-[(3-cyanopyridin-2-yl)amino]-1-(1H-indol-5-ylmethyl)-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.590403
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.091514006
• LogD (pH = 7.4): 1.376897
• Log P: 1.5756598
• 摩尔折射率: 108.9636 cm^3
• 极化性: 42.098766 Å^3
• 极化表面积: 96.84 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: 3
• Log P: 1.09
• LOG S: -3.13
• 极化表面积: 96.84 Å^2
• 可自由旋转的化学键: 5