N-[(3S)-1-benzylpyrrolidin-3-yl]-6-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 658031
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(C(=O)N[C@@H]2CN(Cc3ccccc3)CC2)cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)N[C@H]1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C19H23N3O2/c1-2-16-10-15(11-18(23)20-16)19(24)21-17-8-9-22(13-17)12-14-6-4-3-5-7-14/h3-7,10-11,17H,2,8-9,12-13H2,1H3,(H,20,23)(H,21,24)/t17-/m0/s1
• InChIKey: NPPZWITWUAEJEF-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S)-1-benzylpyrrolidin-3-yl]-6-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-[(3S)-1-benzylpyrrolidin-3-yl]-2-ethyl-6-oxo-1H-pyridine-4-carboxamide
• 别名: N-[(3S)-1-benzylpyrrolidin-3-yl]-6-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.93899
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.418282
• LogD (pH = 7.4): 0.35418433
• Log P: 1.2845638
• 摩尔折射率: 96.3048 cm^3
• 极化性: 36.268997 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.47
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5