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

• ChemBase编号: 382800
• 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)CC1CCCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1CC1CCCC1)NC(=O)c1cccnc1)CC
• InChI: InChI=1S/C21H32N4O2/c1-3-24(4-2)21(27)19-12-18(15-25(19)14-16-8-5-6-9-16)23-20(26)17-10-7-11-22-13-17/h7,10-11,13,16,18-19H,3-6,8-9,12,14-15H2,1-2H3,(H,23,26)/t18-,19-/m0/s1
• InChIKey: VUDOJKGZNFHCKS-OALUTQOASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.930045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9925884
• LogD (pH = 7.4): 0.77792513
• Log P: 1.5104158
• 摩尔折射率: 106.5486 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.59
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7