(3S,4S)-1-(5,8-dimethoxy-4-methylquinolin-2-yl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 510590
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: n1c(N2C[C@H](N3CCN(CC3)C)[C@H](C2)O)cc(c2c1c(ccc2OC)OC)C
• Canonical SMILES: COc1ccc(c2c1nc(cc2C)N1C[C@@H]([C@H](C1)O)N1CCN(CC1)C)OC
• InChI: InChI=1S/C21H30N4O3/c1-14-11-19(22-21-18(28-4)6-5-17(27-3)20(14)21)25-12-15(16(26)13-25)24-9-7-23(2)8-10-24/h5-6,11,15-16,26H,7-10,12-13H2,1-4H3/t15-,16-/m0/s1
• InChIKey: FCWXLVJFVIUIPS-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(5,8-dimethoxy-4-methylquinolin-2-yl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-(5,8-dimethoxy-4-methylquinolin-2-yl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(5,8-dimethoxy-4-methylquinolin-2-yl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.48
• 极化表面积: 61.3 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.168032
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.41899598
• LogD (pH = 7.4): 1.3902032
• Log P: 2.155152
• 摩尔折射率: 110.4219 cm^3
• 极化性: 43.669422 Å^3
• 极化表面积: 61.3 Å^2
• 可自由旋转的化学键: 4