(3S,4R)-1-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-N,N-dimethyl-4-propylpyrrolidin-3-amine

• ChemBase编号: 832304
• 分子式: C19H34N4
• 平均质量: 318.50006
• 单一同位素质量: 318.27834711
• SMILES: c1(n(cnc1)C1CCCCC1)CN1C[C@H]([C@@H](C1)N(C)C)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)Cc1cncn1C1CCCCC1
• InChI: InChI=1S/C19H34N4/c1-4-8-16-12-22(14-19(16)21(2)3)13-18-11-20-15-23(18)17-9-6-5-7-10-17/h11,15-17,19H,4-10,12-14H2,1-3H3/t16-,19-/m1/s1
• InChIKey: GQJSIUHZCTVDBA-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-N,N-dimethyl-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-[(3-cyclohexylimidazol-4-yl)methyl]-N,N-dimethyl-4-propylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-N,N-dimethyl-4-propyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8557341
• LogD (pH = 7.4): 0.7170955
• Log P: 3.0744276
• 摩尔折射率: 97.548 cm^3
• 极化性: 38.13879 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: 2.64
• LOG S: -2.77
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6