N-[(3S)-1-benzylpyrrolidin-3-yl]-6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 853896
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)N[C@@H]1CN(Cc2ccccc2)CC1
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)N[C@H]1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-4-19-15(2)12-18(21(26)23(19)3)20(25)22-17-10-11-24(14-17)13-16-8-6-5-7-9-16/h5-9,12,17H,4,10-11,13-14H2,1-3H3,(H,22,25)/t17-/m0/s1
• InChIKey: NKFUERYZXFNRHA-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S)-1-benzylpyrrolidin-3-yl]-6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(3S)-1-benzylpyrrolidin-3-yl]-6-ethyl-1,5-dimethyl-2-oxopyridine-3-carboxamide
• 别名: N-[(3S)-1-benzylpyrrolidin-3-yl]-6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.37736
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7990887
• LogD (pH = 7.4): 0.97347975
• Log P: 1.9037904
• 摩尔折射率: 105.5586 cm^3
• 极化性: 39.95468 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 1.99
• LOG S: -3.48
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5