6-cyano-N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(3E)-pent-3-enoyl]pyrrolidin-3-yl]pyridine-3-carboxamide

• ChemBase编号: 854825
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2cnc(C#N)cc2)C1)C(=O)C/C=C/C
• Canonical SMILES: C/C=C/CC(=O)N1C[C@@H](C[C@H]1C(=O)NCC)NC(=O)c1ccc(nc1)C#N
• InChI: InChI=1S/C19H23N5O3/c1-3-5-6-17(25)24-12-15(9-16(24)19(27)21-4-2)23-18(26)13-7-8-14(10-20)22-11-13/h3,5,7-8,11,15-16H,4,6,9,12H2,1-2H3,(H,21,27)(H,23,26)/b5-3+/t15-,16+/m1/s1
• InChIKey: AWZQANMEPBIMSL-CFSAUIFESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.658918
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.04319104
• LogD (pH = 7.4): -0.043190707
• Log P: -0.043190487
• 摩尔折射率: 100.3256 cm^3
• 极化性: 37.696423 Å^3
• 极化表面积: 115.19 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: 5
• 质子供体: 2
• Log P: 0.5
• LOG S: -2.58
• 极化表面积: 115.19 Å^2
• 可自由旋转的化学键: 6