(1R,3R,5S)-8-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane

• ChemBase编号: 408712
• 分子式: C21H26FN3O
• 平均质量: 355.4490432
• 单一同位素质量: 355.20599069
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1[C@@H]2C[C@H](C[C@H]1CC2)c1cc(c(cc1)F)C
• Canonical SMILES: CCn1nc(cc1C)C(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F
• InChI: InChI=1S/C21H26FN3O/c1-4-24-14(3)10-20(23-24)21(26)25-17-6-7-18(25)12-16(11-17)15-5-8-19(22)13(2)9-15/h5,8-10,16-18H,4,6-7,11-12H2,1-3H3/t16-,17+,18-
• InChIKey: PLZQAZFYGFHFGV-BCDXTJNWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3R,5S)-8-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,3R,5S)-8-(1-ethyl-5-methylpyrazole-3-carbonyl)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane
• 别名: (3-endo)-8-[(1-ethyl-5-methyl-1H-pyrazol-3-yl)carbonyl]-3-(4-fluoro-3-methylphenyl)-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): 4.0939584
• LogD (pH = 7.4): 4.093962
• Log P: 4.093962
• 摩尔折射率: 112.2841 cm^3
• 极化性: 37.798355 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.05
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3