6-cyano-N-[(3R,5S)-1-(2-ethoxyacetyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]pyridine-3-carboxamide

• ChemBase编号: 600526
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2cnc(C#N)cc2)C1)C(=O)COCC
• Canonical SMILES: CCOCC(=O)N1C[C@@H](C[C@H]1C(=O)NCC)NC(=O)c1ccc(nc1)C#N
• InChI: InChI=1S/C18H23N5O4/c1-3-20-18(26)15-7-14(10-23(15)16(24)11-27-4-2)22-17(25)12-5-6-13(8-19)21-9-12/h5-6,9,14-15H,3-4,7,10-11H2,1-2H3,(H,20,26)(H,22,25)/t14-,15+/m1/s1
• InChIKey: CYSNPUIAXLOOHK-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 6-cyano-N-[(3R,5S)-1-(2-ethoxyacetyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]pyridine-3-carboxamide
• IUPAC传统名: 6-cyano-N-[(3R,5S)-1-(2-ethoxyacetyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]pyridine-3-carboxamide
• 别名: 6-cyano-N-{(3R,5S)-1-(ethoxyacetyl)-5-[(ethylamino)carbonyl]pyrrolidin-3-yl}nicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.64699
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0882561
• LogD (pH = 7.4): -1.0882558
• Log P: -1.0882556
• 摩尔折射率: 96.5821 cm^3
• 极化性: 36.844822 Å^3
• 极化表面积: 124.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.35
• LOG S: -3.2
• 极化表面积: 124.42 Å^2
• 可自由旋转的化学键: 7