N-[(3S,5S)-1-cyclopentanecarbonyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-6-methylpyridine-3-carboxamide

• ChemBase编号: 428573
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N1(C(=O)C2CCCC2)[C@H](C(=O)NCC)C[C@H](NC(=O)c2cnc(cc2)C)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)C1CCCC1)NC(=O)c1ccc(nc1)C
• InChI: InChI=1S/C20H28N4O3/c1-3-21-19(26)17-10-16(12-24(17)20(27)14-6-4-5-7-14)23-18(25)15-9-8-13(2)22-11-15/h8-9,11,14,16-17H,3-7,10,12H2,1-2H3,(H,21,26)(H,23,25)/t16-,17-/m0/s1
• InChIKey: JFNFGEAGMYMIMV-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-1-cyclopentanecarbonyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-6-methylpyridine-3-carboxamide
• IUPAC传统名: N-[(3S,5S)-1-cyclopentanecarbonyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-6-methylpyridine-3-carboxamide
• 别名: N-{(3S,5S)-1-(cyclopentylcarbonyl)-5-[(ethylamino)carbonyl]pyrrolidin-3-yl}-6-methylnicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.1758175
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2580423
• LogD (pH = 7.4): 0.28703177
• Log P: 0.2874152
• 摩尔折射率: 101.2232 cm^3
• 极化性: 38.962315 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.82
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 5