(1R,5S,8S)-3-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-8-methoxy-3-azabicyclo[3.2.1]octane

• ChemBase编号: 457052
• 分子式: C16H26ClN3O
• 平均质量: 311.85014
• 单一同位素质量: 311.17644015
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1C[C@@H]2[C@@H]([C@H](C1)CC2)OC
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1C[C@@H]2CC[C@H](C1)[C@@H]2OC
• InChI: InChI=1S/C16H26ClN3O/c1-3-4-5-14-18-13(16(17)19-14)10-20-8-11-6-7-12(9-20)15(11)21-2/h11-12,15H,3-10H2,1-2H3,(H,18,19)/t11-,12+,15+
• InChIKey: BHENYNNXAHYTAN-JYAVWHMHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.319534
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.0369479
• LogD (pH = 7.4): 1.801314
• Log P: 2.365545
• 摩尔折射率: 85.6149 cm^3
• 极化性: 33.66831 Å^3
• 极化表面积: 41.15 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: 2.74
• LOG S: -2.81
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 6