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

• ChemBase编号: 553129
• 分子式: C19H23FN2O
• 平均质量: 314.3971232
• 单一同位素质量: 314.17944159
• SMILES: N1([C@H]2C[C@H](c3cc(c(cc3)F)C)C[C@@H]1CC2)Cc1nc(oc1)C
• Canonical SMILES: Cc1occ(n1)CN1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F
• InChI: InChI=1S/C19H23FN2O/c1-12-7-14(3-6-19(12)20)15-8-17-4-5-18(9-15)22(17)10-16-11-23-13(2)21-16/h3,6-7,11,15,17-18H,4-5,8-10H2,1-2H3/t15-,17+,18-
• InChIKey: NNBBKEBUFJMXIS-VBUUOAMHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-[(2-methyl-1,3-oxazol-4-yl)methyl]-8-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-[(2-methyl-1,3-oxazol-4-yl)methyl]-8-azabicyclo[3.2.1]octane
• 别名: (3-endo)-3-(4-fluoro-3-methylphenyl)-8-[(2-methyl-1,3-oxazol-4-yl)methyl]-8-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): 0.9535372
• LogD (pH = 7.4): 2.7255592
• Log P: 3.5137148
• 摩尔折射率: 88.1532 cm^3
• 极化性: 33.805958 Å^3
• 极化表面积: 29.27 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: 2.72
• LOG S: -2.81
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3