N-[(3R,5S)-5-(diethylcarbamoyl)-1-(3-methylbutyl)pyrrolidin-3-yl]-2-hydroxypyridine-3-carboxamide

• ChemBase编号: 502481
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2c(nccc2)O)C1)CCC(C)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1CCC(C)C)NC(=O)c1cccnc1O)CC
• InChI: InChI=1S/C20H32N4O3/c1-5-23(6-2)20(27)17-12-15(13-24(17)11-9-14(3)4)22-19(26)16-8-7-10-21-18(16)25/h7-8,10,14-15,17H,5-6,9,11-13H2,1-4H3,(H,21,25)(H,22,26)/t15-,17+/m1/s1
• InChIKey: WPQHYBPMBNEUGL-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-(3-methylbutyl)pyrrolidin-3-yl]-2-hydroxypyridine-3-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-(3-methylbutyl)pyrrolidin-3-yl]-2-hydroxypyridine-3-carboxamide
• 别名: N-[(3R,5S)-5-[(diethylamino)carbonyl]-1-(3-methylbutyl)pyrrolidin-3-yl]-2-hydroxynicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 10.034319
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.19312562
• LogD (pH = 7.4): 1.9027876
• Log P: 2.3925114
• 摩尔折射率: 106.1212 cm^3
• 极化性: 40.674362 Å^3
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.58
• LOG S: -3.29
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 8