(2S,4S)-4-amino-1-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 647788
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)N)Cc1c(nc2c(c1)cc(cc2)OC)O
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1cc2cc(OC)ccc2nc1O)N
• InChI: InChI=1S/C17H22N4O3/c1-19-17(23)15-7-12(18)9-21(15)8-11-5-10-6-13(24-2)3-4-14(10)20-16(11)22/h3-6,12,15H,7-9,18H2,1-2H3,(H,19,23)(H,20,22)/t12-,15-/m0/s1
• InChIKey: WQELYMZVBVZRAH-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.890371
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.788416
• LogD (pH = 7.4): -1.4848646
• Log P: 0.32595864
• 摩尔折射率: 90.3448 cm^3
• 极化性: 36.481144 Å^3
• 极化表面积: 100.71 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: 6
• 质子供体: 3
• Log P: 0.97
• LOG S: -2.44
• 极化表面积: 100.71 Å^2
• 可自由旋转的化学键: 4