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

• ChemBase编号: 399250
• 分子式: C14H23N3O
• 平均质量: 249.35192
• 单一同位素质量: 249.18411237
• SMILES: c1(n(c(nc1)C)C)CN1C[C@@H]2[C@@H]([C@H](C1)CC2)OC
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1cnc(n1C)C
• InChI: InChI=1S/C14H23N3O/c1-10-15-6-13(16(10)2)9-17-7-11-4-5-12(8-17)14(11)18-3/h6,11-12,14H,4-5,7-9H2,1-3H3/t11-,12+,14+
• InChIKey: YSZILKJILNZVLK-IMRBUKKESA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8S)-3-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-8-methoxy-3-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S,8S)-3-[(2,3-dimethylimidazol-4-yl)methyl]-8-methoxy-3-azabicyclo[3.2.1]octane
• 别名: (8-syn)-3-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-8-methoxy-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): -2.8767202
• LogD (pH = 7.4): -0.42941383
• Log P: 0.5190218
• 摩尔折射率: 72.2765 cm^3
• 极化性: 27.997843 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.01
• LOG S: -0.02
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 3