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

• ChemBase编号: 347912
• 分子式: C24H33FN2O3
• 平均质量: 416.5288232
• 单一同位素质量: 416.24752115
• SMILES: N1([C@H]([C@H](C[C@H]1CO)CNCc1cc(c(cc1)OC)COCC)c1c(F)cccc1)C
• Canonical SMILES: CCOCc1cc(CNC[C@H]2C[C@H](N([C@H]2c2ccccc2F)C)CO)ccc1OC
• InChI: InChI=1S/C24H33FN2O3/c1-4-30-16-19-11-17(9-10-23(19)29-3)13-26-14-18-12-20(15-28)27(2)24(18)21-7-5-6-8-22(21)25/h5-11,18,20,24,26,28H,4,12-16H2,1-3H3/t18-,20+,24-/m1/s1
• InChIKey: YXXFEFCXBIQHGI-LJFZDNNRSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R,5R)-4-[({[3-(ethoxymethyl)-4-methoxyphenyl]methyl}amino)methyl]-5-(2-fluorophenyl)-1-methylpyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R,5R)-4-[({[3-(ethoxymethyl)-4-methoxyphenyl]methyl}amino)methyl]-5-(2-fluorophenyl)-1-methylpyrrolidin-2-yl]methanol
• 别名: [(2S*,4R*,5R*)-4-({[3-(ethoxymethyl)-4-methoxybenzyl]amino}methyl)-5-(2-fluorophenyl)-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): -1.7687062
• LogD (pH = 7.4): 0.4033629
• Log P: 2.9875102
• 摩尔折射率: 118.1159 cm^3
• 极化性: 45.96957 Å^3
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.14
• LOG S: -3.36
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 7