(1R,5S,8R)-8-methoxy-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-azabicyclo[3.2.1]octane

• ChemBase编号: 473644
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: n1c(occ1CN1C[C@H]2[C@H]([C@@H](C1)CC2)OC)c1ccccc1
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1coc(n1)c1ccccc1
• InChI: InChI=1S/C18H22N2O2/c1-21-17-14-7-8-15(17)10-20(9-14)11-16-12-22-18(19-16)13-5-3-2-4-6-13/h2-6,12,14-15,17H,7-11H2,1H3/t14-,15+,17+
• InChIKey: MGMISYGMFORJAM-QLPKVWCKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8R)-8-methoxy-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S,8R)-8-methoxy-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-azabicyclo[3.2.1]octane
• 别名: (8-syn)-8-methoxy-3-[(2-phenyl-1,3-oxazol-4-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): -0.10844032
• LogD (pH = 7.4): 1.6614519
• Log P: 2.4188833
• 摩尔折射率: 95.3956 cm^3
• 极化性: 33.920143 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.5
• LOG S: -2.5
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4