[(3R,4R)-1-(6,8-difluoro-2-methylquinolin-4-yl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 409508
• 分子式: C20H27F2N3O2
• 平均质量: 379.4440864
• 单一同位素质量: 379.20713356
• SMILES: N1(c2c3c(nc(c2)C)c(cc(c3)F)F)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)c1cc(C)nc2c1cc(F)cc2F)C
• InChI: InChI=1S/C20H27F2N3O2/c1-13-6-19(17-7-16(21)8-18(22)20(17)23-13)25-10-14(15(11-25)12-26)9-24(2)4-5-27-3/h6-8,14-15,26H,4-5,9-12H2,1-3H3/t14-,15-/m1/s1
• InChIKey: SIZKUKFQXWTTIZ-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(6,8-difluoro-2-methylquinolin-4-yl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(6,8-difluoro-2-methylquinolin-4-yl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(6,8-difluoro-2-methylquinolin-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): -1.7125522
• LogD (pH = 7.4): 0.017557615
• Log P: 1.6629888
• 摩尔折射率: 102.3465 cm^3
• 极化性: 39.690426 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: 0.95
• LOG S: -1.77
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 7