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

• ChemBase编号: 338107
• 分子式: C20H28FN3O2
• 平均质量: 361.4536232
• 单一同位素质量: 361.21655537
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCOC)C)Cc1nc2c(cc(cc2)F)cc1
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1ccc2c(n1)ccc(c2)F)C
• InChI: InChI=1S/C20H28FN3O2/c1-23(7-8-26-2)10-16-11-24(12-17(16)14-25)13-19-5-3-15-9-18(21)4-6-20(15)22-19/h3-6,9,16-17,25H,7-8,10-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: NXPAYJYVVFFAQI-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(6-fluoroquinolin-2-yl)methyl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(6-fluoroquinolin-2-yl)methyl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-[(6-fluoroquinolin-2-yl)methyl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.418179
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1571538
• LogD (pH = 7.4): -0.7356948
• Log P: 1.3037415
• 摩尔折射率: 101.1305 cm^3
• 极化性: 40.480072 Å^3
• 极化表面积: 48.83 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: 0.0
• LOG S: -0.83
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 8