N-[(3S,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-1-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 531574
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: [C@@H]1(N(C[C@@H](NC(=O)c2cc(=O)n(cc2)CC)C1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1ccn(c(=O)c1)CC)CC
• InChI: InChI=1S/C18H28N4O3/c1-5-21(6-2)18(25)15-11-14(12-20(15)4)19-17(24)13-8-9-22(7-3)16(23)10-13/h8-10,14-15H,5-7,11-12H2,1-4H3,(H,19,24)/t14-,15-/m0/s1
• InChIKey: KPPIHDWKAZNNTA-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-1-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-1-ethyl-2-oxopyridine-4-carboxamide
• 别名: N-{(3S,5S)-5-[(diethylamino)carbonyl]-1-methylpyrrolidin-3-yl}-1-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.526302
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1471028
• LogD (pH = 7.4): -0.71700764
• Log P: -0.54005533
• 摩尔折射率: 97.9371 cm^3
• 极化性: 37.11309 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: -0.71
• LOG S: -2.44
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 6