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

• ChemBase编号: 720573
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2c(nccc2)O)C1)C(=O)CC
• Canonical SMILES: CCC(=O)N1C[C@@H](C[C@H]1C(=O)N(CC)CC)NC(=O)c1cccnc1O
• InChI: InChI=1S/C18H26N4O4/c1-4-15(23)22-11-12(10-14(22)18(26)21(5-2)6-3)20-17(25)13-8-7-9-19-16(13)24/h7-9,12,14H,4-6,10-11H2,1-3H3,(H,19,24)(H,20,25)/t12-,14+/m1/s1
• InChIKey: POINHYIZCBUAOW-OCCSQVGLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.0322
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.70899177
• LogD (pH = 7.4): 0.7080257
• Log P: 0.70902354
• 摩尔折射率: 96.5971 cm^3
• 极化性: 36.733143 Å^3
• 极化表面积: 102.84 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: 2
• Log P: -0.18
• LOG S: -3.0
• 极化表面积: 102.84 Å^2
• 可自由旋转的化学键: 6