(2S,4R)-4-amino-1-(2-methoxyquinoline-4-carbonyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 492073
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: N1(C(=O)c2c3c(nc(c2)OC)cccc3)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1cc(OC)nc2c1cccc2)N
• InChI: InChI=1S/C17H20N4O3/c1-19-16(22)14-7-10(18)9-21(14)17(23)12-8-15(24-2)20-13-6-4-3-5-11(12)13/h3-6,8,10,14H,7,9,18H2,1-2H3,(H,19,22)/t10-,14+/m1/s1
• InChIKey: QWUVTIPXACVUTN-YGRLFVJLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-(2-methoxyquinoline-4-carbonyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-(2-methoxyquinoline-4-carbonyl)-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-[(2-methoxyquinolin-4-yl)carbonyl]-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.223811
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.816078
• LogD (pH = 7.4): -1.6140078
• Log P: 0.12357026
• 摩尔折射率: 88.693 cm^3
• 极化性: 35.354862 Å^3
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.53
• LOG S: -2.45
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 3