[(3R,4R)-1-(9H-fluoren-2-ylmethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 636612
• 分子式: C24H32N2O2
• 平均质量: 380.52308
• 单一同位素质量: 380.24637827
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCOC)C)Cc1cc2c(c3c(C2)cccc3)cc1
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1ccc2c(c1)Cc1c2cccc1)C
• InChI: InChI=1S/C24H32N2O2/c1-25(9-10-28-2)14-21-15-26(16-22(21)17-27)13-18-7-8-24-20(11-18)12-19-5-3-4-6-23(19)24/h3-8,11,21-22,27H,9-10,12-17H2,1-2H3/t21-,22-/m1/s1
• InChIKey: WBCDOZDVFQOSNU-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(9H-fluoren-2-ylmethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(9H-fluoren-2-ylmethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(9H-fluoren-2-ylmethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.415965
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7649488
• LogD (pH = 7.4): -0.077512056
• Log P: 2.6876864
• 摩尔折射率: 116.3304 cm^3
• 极化性: 46.266632 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.78
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8