6-cyano-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]pyridine-3-carboxamide

• ChemBase编号: 473006
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cnc(C#N)cc2)C1)Cc1cnccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccnc1)NC(=O)c1ccc(nc1)C#N
• InChI: InChI=1S/C20H22N6O2/c1-2-23-20(28)18-8-17(13-26(18)12-14-4-3-7-22-10-14)25-19(27)15-5-6-16(9-21)24-11-15/h3-7,10-11,17-18H,2,8,12-13H2,1H3,(H,23,28)(H,25,27)/t17-,18-/m0/s1
• InChIKey: LGGNOQBTGVKQJC-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyano-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]pyridine-3-carboxamide
• IUPAC传统名: 6-cyano-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]pyridine-3-carboxamide
• 别名: 6-cyano-N-[(3S,5S)-5-[(ethylamino)carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]nicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.63499
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.66601217
• LogD (pH = 7.4): -0.010984385
• Log P: 0.008964344
• 摩尔折射率: 103.5646 cm^3
• 极化性: 39.55131 Å^3
• 极化表面积: 111.01 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: -0.81
• LOG S: -1.54
• 极化表面积: 111.01 Å^2
• 可自由旋转的化学键: 6