(2S,4R)-4-amino-N-methyl-1-(1-methyl-2-oxo-1,2-dihydroquinoline-4-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 579381
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: N1(C(=O)c2cc(=O)n(c3c2cccc3)C)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1cc(=O)n(c2c1cccc2)C)N
• InChI: InChI=1S/C17H20N4O3/c1-19-16(23)14-7-10(18)9-21(14)17(24)12-8-15(22)20(2)13-6-4-3-5-11(12)13/h3-6,8,10,14H,7,9,18H2,1-2H3,(H,19,23)/t10-,14+/m1/s1
• InChIKey: DSEQFORPWMNKDE-YGRLFVJLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-methyl-1-(1-methyl-2-oxo-1,2-dihydroquinoline-4-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-methyl-1-(1-methyl-2-oxoquinoline-4-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N-methyl-1-[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.293539
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.089045
• LogD (pH = 7.4): -2.8869817
• Log P: -1.1494038
• 摩尔折射率: 89.0751 cm^3
• 极化性: 34.114124 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.47
• LOG S: -1.65
• 极化表面积: 97.43 Å^2
• 可自由旋转的化学键: 2