(2S,4R)-4-amino-1-[(8-methoxyquinolin-2-yl)methyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 593746
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)Cc1nc2c(OC)cccc2cc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1ccc2c(n1)c(OC)ccc2)N
• InChI: InChI=1S/C17H22N4O2/c1-19-17(22)14-8-12(18)9-21(14)10-13-7-6-11-4-3-5-15(23-2)16(11)20-13/h3-7,12,14H,8-10,18H2,1-2H3,(H,19,22)/t12-,14+/m1/s1
• InChIKey: XWFUZHRUOUSXNT-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[(8-methoxyquinolin-2-yl)methyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-[(8-methoxyquinolin-2-yl)methyl]-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-[(8-methoxyquinolin-2-yl)methyl]-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.337395
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7354648
• LogD (pH = 7.4): -1.6829851
• Log P: 0.25398898
• 摩尔折射率: 87.5282 cm^3
• 极化性: 35.892246 Å^3
• 极化表面积: 80.48 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: 5
• 质子供体: 2
• Log P: 0.71
• LOG S: -2.1
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 4