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

• ChemBase编号: 629297
• 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)c2cnccc2)C1)C(=O)COC
• Canonical SMILES: COCC(=O)N1C[C@@H](C[C@H]1C(=O)N(CC)CC)NC(=O)c1cccnc1
• InChI: InChI=1S/C18H26N4O4/c1-4-21(5-2)18(25)15-9-14(11-22(15)16(23)12-26-3)20-17(24)13-7-6-8-19-10-13/h6-8,10,14-15H,4-5,9,11-12H2,1-3H3,(H,20,24)/t14-,15+/m1/s1
• InChIKey: ULUMMEBKFAMDFM-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.929817
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1116073
• LogD (pH = 7.4): -1.1065906
• Log P: -1.106526
• 摩尔折射率: 96.1292 cm^3
• 极化性: 36.81172 Å^3
• 极化表面积: 91.84 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: 5
• 质子供体: 1
• Log P: -0.41
• LOG S: -2.8
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 7