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

• ChemBase编号: 671526
• 分子式: C18H23NO2
• 平均质量: 285.38072
• 单一同位素质量: 285.17287898
• SMILES: c1(c(c2c(o1)cccc2)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)Cc1oc2c(c1C)cccc2
• InChI: InChI=1S/C18H23NO2/c1-12-15-5-3-4-6-16(15)21-17(12)11-19-9-13-7-8-14(10-19)18(13)20-2/h3-6,13-14,18H,7-11H2,1-2H3/t13-,14+,18+
• InChIKey: JRNAVKLEGHANRG-UOIKSKOESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.4284051
• LogD (pH = 7.4): 0.8359721
• Log P: 2.9632957
• 摩尔折射率: 83.8666 cm^3
• 极化性: 33.828228 Å^3
• 极化表面积: 25.61 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: 3.27
• LOG S: -3.07
• 极化表面积: 25.61 Å^2
• 可自由旋转的化学键: 3