(3S,4R)-1-[(2-butyl-1H-imidazol-4-yl)methyl]-N,N-dimethyl-4-propylpyrrolidin-3-amine

• ChemBase编号: 826968
• 分子式: C17H32N4
• 平均质量: 292.46278
• 单一同位素质量: 292.26269704
• SMILES: n1c(c[nH]c1CCCC)CN1C[C@H]([C@@H](C1)N(C)C)CCC
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1C[C@H]([C@@H](C1)N(C)C)CCC
• InChI: InChI=1S/C17H32N4/c1-5-7-9-17-18-10-15(19-17)12-21-11-14(8-6-2)16(13-21)20(3)4/h10,14,16H,5-9,11-13H2,1-4H3,(H,18,19)/t14-,16-/m1/s1
• InChIKey: RWIWWZIOBHEFDO-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(2-butyl-1H-imidazol-4-yl)methyl]-N,N-dimethyl-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-[(2-butyl-1H-imidazol-4-yl)methyl]-N,N-dimethyl-4-propylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-[(2-butyl-1H-imidazol-4-yl)methyl]-N,N-dimethyl-4-propyl-3-pyrrolidinamine

理论计算性质

JChem

• Acid pKa: 13.286752
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5333593
• LogD (pH = 7.4): 0.554672
• Log P: 2.9256897
• 摩尔折射率: 89.507 cm^3
• 极化性: 35.187904 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.02
• LOG S: -2.05
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 8