N-[(3S)-1-benzylpyrrolidin-3-yl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 526155
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)N[C@@H]1CN(Cc2ccccc2)CC1
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N[C@H]1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C18H21N3O3/c1-24-17-10-19-15(9-16(17)22)18(23)20-14-7-8-21(12-14)11-13-5-3-2-4-6-13/h2-6,9-10,14H,7-8,11-12H2,1H3,(H,19,22)(H,20,23)/t14-/m0/s1
• InChIKey: NNQQWQSUCYXSPM-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S)-1-benzylpyrrolidin-3-yl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: N-[(3S)-1-benzylpyrrolidin-3-yl]-5-methoxy-4-oxo-1H-pyridine-2-carboxamide
• 别名: N-[(3S)-1-benzylpyrrolidin-3-yl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.290165
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1292763
• LogD (pH = 7.4): 0.50831395
• Log P: 0.73175675
• 摩尔折射率: 93.5575 cm^3
• 极化性: 35.12401 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.48
• LOG S: -2.49
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 5