(1R,5S,8R)-3-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine

• ChemBase编号: 589105
• 分子式: C17H29ClN4
• 平均质量: 324.89196
• 单一同位素质量: 324.20807463
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1C[C@H]2[C@H]([C@@H](C1)CC2)N(C)C
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1C[C@@H]2CC[C@H](C1)[C@@H]2N(C)C
• InChI: InChI=1S/C17H29ClN4/c1-4-5-6-15-19-14(17(18)20-15)11-22-9-12-7-8-13(10-22)16(12)21(2)3/h12-13,16H,4-11H2,1-3H3,(H,19,20)/t12-,13+,16+
• InChIKey: WYSLPHZVASMDCK-VIKVFOODSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8R)-3-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine
• IUPAC传统名: (1R,5S,8R)-3-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine
• 别名: (8-syn)-3-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine

理论计算性质

JChem

• Acid pKa: 10.07479
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6524243
• LogD (pH = 7.4): -0.4977157
• Log P: 1.7096937
• 摩尔折射率: 92.5905 cm^3
• 极化性: 36.336567 Å^3
• 极化表面积: 35.16 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: 1
• Log P: 2.88
• LOG S: -3.02
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 6