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

• ChemBase编号: 671309
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(c2nc3c(c(c2)C)cc(cc3)C)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)C)C
• InChI: InChI=1S/C21H31N3O2/c1-15-5-6-20-19(9-15)16(2)10-21(22-20)24-12-17(18(13-24)14-25)11-23(3)7-8-26-4/h5-6,9-10,17-18,25H,7-8,11-14H2,1-4H3/t17-,18-/m1/s1
• InChIKey: DAVVLXWNIUDCOK-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(4,6-dimethylquinolin-2-yl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(4,6-dimethylquinolin-2-yl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(4,6-dimethylquinolin-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): -1.5102658
• LogD (pH = 7.4): 1.1421359
• Log P: 2.867515
• 摩尔折射率: 107.7181 cm^3
• 极化性: 42.149048 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: 0.11
• LOG S: -0.89
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 7