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

• ChemBase编号: 760965
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(c2c3c(nc(c2)C)cccc3)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)c1cc(C)nc2c1cccc2)C
• InChI: InChI=1S/C20H29N3O2/c1-15-10-20(18-6-4-5-7-19(18)21-15)23-12-16(17(13-23)14-24)11-22(2)8-9-25-3/h4-7,10,16-17,24H,8-9,11-14H2,1-3H3/t16-,17-/m1/s1
• InChIKey: CAYCMYQENZQTNZ-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417478
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6313672
• LogD (pH = 7.4): -1.4578365
• Log P: 1.3775848
• 摩尔折射率: 101.9137 cm^3
• 极化性: 40.38356 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: 0.73
• LOG S: -1.32
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 7