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

• ChemBase编号: 674014
• 分子式: C23H29FN2O3
• 平均质量: 400.4863632
• 单一同位素质量: 400.21622102
• SMILES: N1(C(=O)c2c(c3c(F)cccc3)cccc2)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccccc1c1ccccc1F)C
• InChI: InChI=1S/C23H29FN2O3/c1-25(11-12-29-2)13-17-14-26(15-18(17)16-27)23(28)21-9-4-3-7-19(21)20-8-5-6-10-22(20)24/h3-10,17-18,27H,11-16H2,1-2H3/t17-,18-/m1/s1
• InChIKey: OFJASKJMROIBNG-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0997902
• LogD (pH = 7.4): 0.5217326
• Log P: 2.068436
• 摩尔折射率: 113.1967 cm^3
• 极化性: 44.2849 Å^3
• 极化表面积: 53.01 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: 0.53
• LOG S: -2.57
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8