(3S,4R)-1-(1H-imidazol-4-ylmethyl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 448190
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1nc[nH]c1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)Cc1c[nH]cn1
• InChI: InChI=1S/C17H24N4O/c1-20(2)17-11-21(9-14-8-18-12-19-14)10-16(17)13-4-6-15(22-3)7-5-13/h4-8,12,16-17H,9-11H2,1-3H3,(H,18,19)/t16-,17+/m0/s1
• InChIKey: RKAFGRJGAHGTFC-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(1H-imidazol-4-ylmethyl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-(1H-imidazol-4-ylmethyl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-(1H-imidazol-4-ylmethyl)-4-(4-methoxyphenyl)-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• Acid pKa: 12.908716
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6214468
• LogD (pH = 7.4): -0.54672307
• Log P: 1.2999471
• 摩尔折射率: 88.5936 cm^3
• 极化性: 34.392048 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.51
• LOG S: -0.82
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5