[(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-[(6-fluoroquinolin-2-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 366740
• 分子式: C21H31FN4O
• 平均质量: 374.4954432
• 单一同位素质量: 374.24818985
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCN(C)C)C)Cc1nc2c(cc(cc2)F)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)Cc1ccc2c(n1)ccc(c2)F
• InChI: InChI=1S/C21H31FN4O/c1-24(2)8-9-25(3)11-17-12-26(13-18(17)15-27)14-20-6-4-16-10-19(22)5-7-21(16)23-20/h4-7,10,17-18,27H,8-9,11-15H2,1-3H3/t17-,18-/m1/s1
• InChIKey: XWXLREJHHQWMQK-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-[(6-fluoroquinolin-2-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-[(6-fluoroquinolin-2-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-1-[(6-fluoroquinolin-2-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.418179
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.520272
• LogD (pH = 7.4): -1.4396083
• Log P: 1.3693615
• 摩尔折射率: 108.1061 cm^3
• 极化性: 43.167366 Å^3
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -1.83
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 8