6-cyano-N-[(1R,3S)-3-[(2-ethoxyphenyl)carbamoyl]cyclopentyl]pyridine-3-carboxamide

• ChemBase编号: 597167
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: C(=O)(c1cnc(C#N)cc1)N[C@H]1C[C@@H](C(=O)Nc2c(OCC)cccc2)CC1
• Canonical SMILES: CCOc1ccccc1NC(=O)[C@H]1CC[C@H](C1)NC(=O)c1ccc(nc1)C#N
• InChI: InChI=1S/C21H22N4O3/c1-2-28-19-6-4-3-5-18(19)25-20(26)14-7-9-16(11-14)24-21(27)15-8-10-17(12-22)23-13-15/h3-6,8,10,13-14,16H,2,7,9,11H2,1H3,(H,24,27)(H,25,26)/t14-,16+/m0/s1
• InChIKey: YVHUZRHVQMSRIN-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyano-N-[(1R,3S)-3-[(2-ethoxyphenyl)carbamoyl]cyclopentyl]pyridine-3-carboxamide
• IUPAC传统名: 6-cyano-N-[(1R,3S)-3-[(2-ethoxyphenyl)carbamoyl]cyclopentyl]pyridine-3-carboxamide
• 别名: 6-cyano-N-((1R*,3S*)-3-{[(2-ethoxyphenyl)amino]carbonyl}cyclopentyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 12.355585
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2827206
• LogD (pH = 7.4): 2.2827168
• Log P: 2.2827213
• 摩尔折射率: 105.368 cm^3
• 极化性: 39.59094 Å^3
• 极化表面积: 104.11 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: 1.98
• LOG S: -3.92
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 6