[(3R,4R)-1-(7,8-dimethylquinolin-4-yl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 719089
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(c2c3c(c(c(cc3)C)C)ncc2)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)c1ccnc2c1ccc(c2C)C)C
• InChI: InChI=1S/C21H31N3O2/c1-15-5-6-19-20(7-8-22-21(19)16(15)2)24-12-17(18(13-24)14-25)11-23(3)9-10-26-4/h5-8,17-18,25H,9-14H2,1-4H3/t17-,18-/m1/s1
• InChIKey: ZERCFRXRUUAWGA-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(7,8-dimethylquinolin-4-yl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(7,8-dimethylquinolin-4-yl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(7,8-dimethylquinolin-4-yl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}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): -2.2775395
• LogD (pH = 7.4): -0.27762815
• Log P: 2.2730575
• 摩尔折射率: 107.4046 cm^3
• 极化性: 42.149616 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: 1.19
• LOG S: -1.82
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 7