N-[(3S,4R)-1-(1-methyl-2-oxo-1,2-dihydroquinoline-4-carbonyl)-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 752886
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)CCC)NC(=O)C)cc(=O)n(c2c1cccc2)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C20H25N3O3/c1-4-7-14-11-23(12-17(14)21-13(2)24)20(26)16-10-19(25)22(3)18-9-6-5-8-15(16)18/h5-6,8-10,14,17H,4,7,11-12H2,1-3H3,(H,21,24)/t14-,17-/m1/s1
• InChIKey: DKMRQXIJIXQXQI-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(1-methyl-2-oxo-1,2-dihydroquinoline-4-carbonyl)-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(1-methyl-2-oxoquinoline-4-carbonyl)-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-1-[(1-methyl-2-oxo-1,2-dihydro-4-quinolinyl)carbonyl]-4-propyl-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.503328
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.93122995
• LogD (pH = 7.4): 0.93123066
• Log P: 0.93123066
• 摩尔折射率: 99.5885 cm^3
• 极化性: 38.09661 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.68
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 4