(1R,5S,8S)-8-methoxy-3-(4-methyl-1H-imidazole-2-carbonyl)-3-azabicyclo[3.2.1]octane

• ChemBase编号: 500893
• 分子式: C13H19N3O2
• 平均质量: 249.30886
• 单一同位素质量: 249.14772686
• SMILES: N1(C(=O)c2nc(c[nH]2)C)C[C@@H]2[C@@H]([C@H](C1)CC2)OC
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)c1[nH]cc(n1)C
• InChI: InChI=1S/C13H19N3O2/c1-8-5-14-12(15-8)13(17)16-6-9-3-4-10(7-16)11(9)18-2/h5,9-11H,3-4,6-7H2,1-2H3,(H,14,15)/t9-,10+,11+
• InChIKey: BVNDJGXSKMDCLF-URLYPYJESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.242299
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.115984395
• LogD (pH = 7.4): 0.11770769
• Log P: 0.11779059
• 摩尔折射率: 67.4594 cm^3
• 极化性: 25.752045 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.16
• LOG S: -2.47
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2