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

• ChemBase编号: 608398
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: n1c(N2C[C@H]([C@H](C2)CO)CN(CCOC)C)cc(c2c1c(OC)ccc2)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)c1cc(C)c2c(n1)c(OC)ccc2)C
• InChI: InChI=1S/C21H31N3O3/c1-15-10-20(22-21-18(15)6-5-7-19(21)27-4)24-12-16(17(13-24)14-25)11-23(2)8-9-26-3/h5-7,10,16-17,25H,8-9,11-14H2,1-4H3/t16-,17-/m1/s1
• InChIKey: WMCDBFRWGFWXFZ-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(8-methoxy-4-methylquinolin-2-yl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(8-methoxy-4-methylquinolin-2-yl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(8-methoxy-4-methylquinolin-2-yl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417404
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1028836
• LogD (pH = 7.4): 0.5522959
• Log P: 2.1964223
• 摩尔折射率: 109.1401 cm^3
• 极化性: 42.89073 Å^3
• 极化表面积: 58.06 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: -0.6
• LOG S: -0.4
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 8