(3R,4S)-1-{2-[2-(3-methoxyphenyl)ethyl]benzoyl}-4-propylpyrrolidin-3-amine

• ChemBase编号: 834857
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: N1(C(=O)c2c(CCc3cc(OC)ccc3)cccc2)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1ccccc1CCc1cccc(c1)OC
• InChI: InChI=1S/C23H30N2O2/c1-3-7-19-15-25(16-22(19)24)23(26)21-11-5-4-9-18(21)13-12-17-8-6-10-20(14-17)27-2/h4-6,8-11,14,19,22H,3,7,12-13,15-16,24H2,1-2H3/t19-,22-/m0/s1
• InChIKey: ZOAFHTNLRIPIEU-UGKGYDQZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-{2-[2-(3-methoxyphenyl)ethyl]benzoyl}-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-{2-[2-(3-methoxyphenyl)ethyl]benzoyl}-4-propylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-{2-[2-(3-methoxyphenyl)ethyl]benzoyl}-4-propylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.189677
• LogD (pH = 7.4): 2.1876938
• Log P: 4.1696086
• 摩尔折射率: 109.866 cm^3
• 极化性: 42.50324 Å^3
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.61
• LOG S: -4.96
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 7