N-[(3R,5S)-1-cyclohexyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]pyridine-3-carboxamide

• ChemBase编号: 778740
• 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)N(CC)CC)C[C@@H](NC(=O)c2cnccc2)C1)C1CCCCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C1CCCCC1)NC(=O)c1cccnc1)CC
• InChI: InChI=1S/C21H32N4O2/c1-3-24(4-2)21(27)19-13-17(15-25(19)18-10-6-5-7-11-18)23-20(26)16-9-8-12-22-14-16/h8-9,12,14,17-19H,3-7,10-11,13,15H2,1-2H3,(H,23,26)/t17-,19+/m1/s1
• InChIKey: KNWMLBBUEWNKMG-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-1-cyclohexyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(3R,5S)-1-cyclohexyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]pyridine-3-carboxamide
• 别名: N-{(3R,5S)-1-cyclohexyl-5-[(diethylamino)carbonyl]pyrrolidin-3-yl}nicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.930042
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8595363
• LogD (pH = 7.4): 0.9106079
• Log P: 1.6399717
• 摩尔折射率: 106.4188 cm^3
• 极化性: 41.165733 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.62
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6