(1R,3S,5S)-8-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane

• ChemBase编号: 407637
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: n1c(CN2[C@H]3C[C@@H](C[C@@H]2CC3)c2ccc(cc2)OC)c(oc1c1occc1)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1nc(oc1C)c1ccco1
• InChI: InChI=1S/C23H26N2O3/c1-15-21(24-23(28-15)22-4-3-11-27-22)14-25-18-7-8-19(25)13-17(12-18)16-5-9-20(26-2)10-6-16/h3-6,9-11,17-19H,7-8,12-14H2,1-2H3/t17-,18+,19-
• InChIKey: CYDGAVSVEPHMNN-REPLKXPHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,3S,5S)-8-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane
• 别名: (3-endo)-8-{[2-(2-furyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(4-methoxyphenyl)-8-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): 0.95216393
• LogD (pH = 7.4): 2.695695
• Log P: 3.8614335
• 摩尔折射率: 117.5603 cm^3
• 极化性: 42.061405 Å^3
• 极化表面积: 51.64 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: 5
• 质子供体: 0
• Log P: 3.57
• LOG S: -4.0
• 极化表面积: 51.64 Å^2
• 可自由旋转的化学键: 5