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

• ChemBase编号: 787145
• 分子式: C15H25N3O
• 平均质量: 263.3785
• 单一同位素质量: 263.19976244
• SMILES: c1(n(ccn1)CCC)CN1C[C@@H]2[C@@H]([C@H](C1)CC2)OC
• Canonical SMILES: CCCn1ccnc1CN1C[C@@H]2CC[C@H](C1)[C@@H]2OC
• InChI: InChI=1S/C15H25N3O/c1-3-7-18-8-6-16-14(18)11-17-9-12-4-5-13(10-17)15(12)19-2/h6,8,12-13,15H,3-5,7,9-11H2,1-2H3/t12-,13+,15+
• InChIKey: YBLVODFHHHLCKC-NHAGDIPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7487196
• LogD (pH = 7.4): 0.970632
• Log P: 1.4284527
• 摩尔折射率: 76.5579 cm^3
• 极化性: 29.9178 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.79
• LOG S: -1.64
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5