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

• ChemBase编号: 420782
• 分子式: C18H26N4O5
• 平均质量: 378.42284
• 单一同位素质量: 378.19031995
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2ncccc2O)C1)C(=O)COC
• Canonical SMILES: COCC(=O)N1C[C@@H](C[C@H]1C(=O)N(CC)CC)NC(=O)c1ncccc1O
• InChI: InChI=1S/C18H26N4O5/c1-4-21(5-2)18(26)13-9-12(10-22(13)15(24)11-27-3)20-17(25)16-14(23)7-6-8-19-16/h6-8,12-13,23H,4-5,9-11H2,1-3H3,(H,20,25)/t12-,13+/m1/s1
• InChIKey: GUBBQMSPYJSIFY-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.538463
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.37816235
• LogD (pH = 7.4): -0.60459703
• Log P: -0.37424105
• 摩尔折射率: 97.7381 cm^3
• 极化性: 37.46971 Å^3
• 极化表面积: 112.07 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: 6
• 质子供体: 2
• Log P: 0.36
• LOG S: -2.27
• 极化表面积: 112.07 Å^2
• 可自由旋转的化学键: 7