(3S,4R)-1-{[2-(furan-2-yl)phenyl]methyl}-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 667413
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1c(c2occc2)cccc1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)Cc1ccccc1c1ccco1
• InChI: InChI=1S/C24H28N2O2/c1-25(2)23-17-26(16-22(23)18-10-12-20(27-3)13-11-18)15-19-7-4-5-8-21(19)24-9-6-14-28-24/h4-14,22-23H,15-17H2,1-3H3/t22-,23+/m0/s1
• InChIKey: IIHAWLUVBSYBMF-XZOQPEGZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{[2-(furan-2-yl)phenyl]methyl}-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-{[2-(furan-2-yl)phenyl]methyl}-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-[2-(2-furyl)benzyl]-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3319957
• LogD (pH = 7.4): 1.6138948
• Log P: 4.0444174
• 摩尔折射率: 113.6881 cm^3
• 极化性: 45.464825 Å^3
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.95
• LOG S: -4.31
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 6