[(3R,4R)-1-[(8-methoxyquinolin-2-yl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 789063
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)C)Cc1nc2c(OC)cccc2cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1ccc2c(n1)c(OC)ccc2
• InChI: InChI=1S/C22H32N4O2/c1-24-8-10-25(11-9-24)12-18-13-26(14-19(18)16-27)15-20-7-6-17-4-3-5-21(28-2)22(17)23-20/h3-7,18-19,27H,8-16H2,1-2H3/t18-,19-/m1/s1
• InChIKey: ZNIROQFRSAFTRB-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(8-methoxyquinolin-2-yl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(8-methoxyquinolin-2-yl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-[(8-methoxyquinolin-2-yl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.418179
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.252292
• LogD (pH = 7.4): -0.8882114
• Log P: 0.8974633
• 摩尔折射率: 112.3839 cm^3
• 极化性: 45.33115 Å^3
• 极化表面积: 52.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.34
• LOG S: -0.7
• 极化表面积: 52.07 Å^2
• 可自由旋转的化学键: 6