[(2S,4R,5R)-5-(2-fluorophenyl)-4-[({[4-methoxy-3-(methoxymethyl)phenyl]methyl}amino)methyl]-1-methylpyrrolidin-2-yl]methanol

• ChemBase编号: 532238
• 分子式: C23H31FN2O3
• 平均质量: 402.5022432
• 单一同位素质量: 402.23187108
• SMILES: N1([C@H]([C@H](C[C@H]1CO)CNCc1cc(c(cc1)OC)COC)c1c(F)cccc1)C
• Canonical SMILES: COCc1cc(CNC[C@H]2C[C@H](N([C@H]2c2ccccc2F)C)CO)ccc1OC
• InChI: InChI=1S/C23H31FN2O3/c1-26-19(14-27)11-17(23(26)20-6-4-5-7-21(20)24)13-25-12-16-8-9-22(29-3)18(10-16)15-28-2/h4-10,17,19,23,25,27H,11-15H2,1-3H3/t17-,19+,23-/m1/s1
• InChIKey: ZPHMQMWYLJIWDZ-HFJQGTKSSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R,5R)-5-(2-fluorophenyl)-4-[({[4-methoxy-3-(methoxymethyl)phenyl]methyl}amino)methyl]-1-methylpyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R,5R)-5-(2-fluorophenyl)-4-[({[4-methoxy-3-(methoxymethyl)phenyl]methyl}amino)methyl]-1-methylpyrrolidin-2-yl]methanol
• 别名: [(2S*,4R*,5R*)-5-(2-fluorophenyl)-4-({[4-methoxy-3-(methoxymethyl)benzyl]amino}methyl)-1-methyl-2-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.111497
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1255157
• LogD (pH = 7.4): 0.046541512
• Log P: 2.6307023
• 摩尔折射率: 113.3673 cm^3
• 极化性: 44.1288 Å^3
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.61
• LOG S: -2.86
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 7