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

• ChemBase编号: 417574
• 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)CCO
• Canonical SMILES: OCCC(=O)N1C[C@@H](C[C@H]1C(=O)N(CC)CC)NC(=O)c1cccnc1
• InChI: InChI=1S/C18H26N4O4/c1-3-21(4-2)18(26)15-10-14(12-22(15)16(24)7-9-23)20-17(25)13-6-5-8-19-11-13/h5-6,8,11,14-15,23H,3-4,7,9-10,12H2,1-2H3,(H,20,25)/t14-,15+/m1/s1
• InChIKey: QKGLGDXBQIPSFI-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.923604
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.517721
• LogD (pH = 7.4): -1.5127044
• Log P: -1.5126398
• 摩尔折射率: 96.0774 cm^3
• 极化性: 36.742058 Å^3
• 极化表面积: 102.84 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: 2
• Log P: -1.05
• LOG S: -2.26
• 极化表面积: 102.84 Å^2
• 可自由旋转的化学键: 7