N-[(3S,5S)-1-(2-cyclohexylethyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]pyridine-3-carboxamide

• ChemBase编号: 795296
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cnccc2)C1)CCC1CCCCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CCC1CCCCC1)NC(=O)c1cccnc1
• InChI: InChI=1S/C21H32N4O2/c1-2-23-21(27)19-13-18(24-20(26)17-9-6-11-22-14-17)15-25(19)12-10-16-7-4-3-5-8-16/h6,9,11,14,16,18-19H,2-5,7-8,10,12-13,15H2,1H3,(H,23,27)(H,24,26)/t18-,19-/m0/s1
• InChIKey: KMDUXVABASIXDX-OALUTQOASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.912721
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3363645
• LogD (pH = 7.4): 1.3365474
• Log P: 1.7411153
• 摩尔折射率: 106.1823 cm^3
• 极化性: 41.165733 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.81
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7