N-[(3R,5S)-5-(diethylcarbamoyl)-1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]pyridine-3-carboxamide

• ChemBase编号: 786651
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2cnccc2)C1)Cc1nc[nH]c1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1c[nH]cn1)NC(=O)c1cccnc1)CC
• InChI: InChI=1S/C19H26N6O2/c1-3-24(4-2)19(27)17-8-15(11-25(17)12-16-10-21-13-22-16)23-18(26)14-6-5-7-20-9-14/h5-7,9-10,13,15,17H,3-4,8,11-12H2,1-2H3,(H,21,22)(H,23,26)/t15-,17+/m1/s1
• InChIKey: RPYWBBRUPWBPEW-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]pyridine-3-carboxamide
• 别名: N-[(3R,5S)-5-[(diethylamino)carbonyl]-1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]nicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.8688545
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2328391
• LogD (pH = 7.4): -0.5051519
• Log P: -0.47182384
• 摩尔折射率: 102.4498 cm^3
• 极化性: 39.11153 Å^3
• 极化表面积: 94.22 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: 5
• 质子供体: 2
• Log P: -0.87
• LOG S: -2.47
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 7