(2S,4R)-4-[(3-cyano-2-methoxypyridin-4-yl)amino]-N-methyl-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 357232
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: N1([C@H](C(=O)NC)C[C@@H](Nc2c(c(ncc2)OC)C#N)C1)Cc1ncccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1ccccn1)Nc1ccnc(c1C#N)OC
• InChI: InChI=1S/C19H22N6O2/c1-21-18(26)17-9-14(12-25(17)11-13-5-3-4-7-22-13)24-16-6-8-23-19(27-2)15(16)10-20/h3-8,14,17H,9,11-12H2,1-2H3,(H,21,26)(H,23,24)/t14-,17+/m1/s1
• InChIKey: AFBPRVVZWSERIS-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-[(3-cyano-2-methoxypyridin-4-yl)amino]-N-methyl-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-[(3-cyano-2-methoxypyridin-4-yl)amino]-N-methyl-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(3-cyano-2-methoxypyridin-4-yl)amino]-N-methyl-1-(pyridin-2-ylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.991094
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.24255241
• LogD (pH = 7.4): 0.17406628
• Log P: 0.18302599
• 摩尔折射率: 101.6612 cm^3
• 极化性: 38.528587 Å^3
• 极化表面积: 103.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.38
• LOG S: -1.16
• 极化表面积: 103.17 Å^2
• 可自由旋转的化学键: 6