[(3R,4R)-1-(6-chloro-4-methylquinolin-2-yl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 687477
• 分子式: C20H28ClN3O2
• 平均质量: 377.90822
• 单一同位素质量: 377.18700483
• SMILES: N1(c2nc3c(c(c2)C)cc(cc3)Cl)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)c1cc(C)c2c(n1)ccc(c2)Cl)C
• InChI: InChI=1S/C20H28ClN3O2/c1-14-8-20(22-19-5-4-17(21)9-18(14)19)24-11-15(16(12-24)13-25)10-23(2)6-7-26-3/h4-5,8-9,15-16,25H,6-7,10-13H2,1-3H3/t15-,16-/m1/s1
• InChIKey: WKNQVSWYZAQGNE-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417404
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.65983325
• LogD (pH = 7.4): 1.306789
• Log P: 2.9581382
• 摩尔折射率: 107.4817 cm^3
• 极化性: 42.22332 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.29
• LOG S: -1.2
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 7