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

• ChemBase编号: 535778
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: [C@@H]1(N(C[C@H](NC(=O)c2c(nccc2)O)C1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1cccnc1O)CC
• InChI: InChI=1S/C16H24N4O3/c1-4-20(5-2)16(23)13-9-11(10-19(13)3)18-15(22)12-7-6-8-17-14(12)21/h6-8,11,13H,4-5,9-10H2,1-3H3,(H,17,21)(H,18,22)/t11-,13+/m1/s1
• InChIKey: ZGYTVJJCBSYEPG-YPMHNXCESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.032445
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5000682
• LogD (pH = 7.4): 0.69088507
• Log P: 0.7815934
• 摩尔折射率: 87.699 cm^3
• 极化性: 33.330006 Å^3
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.36
• LOG S: -2.54
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 5