(3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}pyrrolidin-3-amine

• ChemBase编号: 690515
• 分子式: C21H32N4
• 平均质量: 340.50558
• 单一同位素质量: 340.26269704
• SMILES: n1(c(CN2C[C@H]([C@@H](C2)N(C)C)c2ccc(cc2)C)cnc1)CC(C)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)Cc1cncn1CC(C)C
• InChI: InChI=1S/C21H32N4/c1-16(2)11-25-15-22-10-19(25)12-24-13-20(21(14-24)23(4)5)18-8-6-17(3)7-9-18/h6-10,15-16,20-21H,11-14H2,1-5H3/t20-,21+/m0/s1
• InChIKey: YBDZNAQCWRHLTJ-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-{[3-(2-methylpropyl)imidazol-4-yl]methyl}pyrrolidin-3-amine
• 别名: (3S*,4R*)-1-[(1-isobutyl-1H-imidazol-5-yl)methyl]-N,N-dimethyl-4-(4-methylphenyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5304021
• LogD (pH = 7.4): 1.2911589
• Log P: 3.2775483
• 摩尔折射率: 106.2122 cm^3
• 极化性: 40.9584 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 2.41
• LOG S: -2.73
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6