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

• ChemBase编号: 503907
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1ccc(n2cncc2)cc1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)Cc1ccc(cc1)n1ccnc1
• InChI: InChI=1S/C23H28N4O/c1-25(2)23-16-26(15-22(23)19-6-10-21(28-3)11-7-19)14-18-4-8-20(9-5-18)27-13-12-24-17-27/h4-13,17,22-23H,14-16H2,1-3H3/t22-,23+/m0/s1
• InChIKey: UPJFBTIWWSHPAK-XZOQPEGZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0814092
• LogD (pH = 7.4): 0.6243539
• Log P: 3.1001098
• 摩尔折射率: 124.1094 cm^3
• 极化性: 44.706406 Å^3
• 极化表面积: 33.53 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: 2.65
• LOG S: -3.2
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6