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

• ChemBase编号: 833400
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2c(nccc2)O)C1)Cc1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1)NC(=O)c1cccnc1O
• InChI: InChI=1S/C20H24N4O3/c1-2-21-20(27)17-11-15(13-24(17)12-14-7-4-3-5-8-14)23-19(26)16-9-6-10-22-18(16)25/h3-10,15,17H,2,11-13H2,1H3,(H,21,27)(H,22,25)(H,23,26)/t15-,17+/m1/s1
• InChIKey: LUTVDTFMGDNWAQ-WBVHZDCISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.032381
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.7630989
• LogD (pH = 7.4): 1.8559903
• Log P: 1.9255824
• 摩尔折射率: 102.6663 cm^3
• 极化性: 39.214054 Å^3
• 极化表面积: 94.56 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: 5
• 质子供体: 3
• Log P: 0.39
• LOG S: -2.22
• 极化表面积: 94.56 Å^2
• 可自由旋转的化学键: 6