(1R,3S,5S)-8-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane

• ChemBase编号: 511665
• 分子式: C23H30FN3O
• 平均质量: 383.5022032
• 单一同位素质量: 383.23729082
• SMILES: c1(C(=O)N2[C@H]3C[C@@H](C[C@@H]2CC3)c2cc(c(cc2)F)C)n(nc(c1)C(C)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F)C(C)C
• InChI: InChI=1S/C23H30FN3O/c1-5-26-22(13-21(25-26)14(2)3)23(28)27-18-7-8-19(27)12-17(11-18)16-6-9-20(24)15(4)10-16/h6,9-10,13-14,17-19H,5,7-8,11-12H2,1-4H3/t17-,18+,19-
• InChIKey: BTHABRZMUGZAIA-REPLKXPHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,3S,5S)-8-(2-ethyl-5-isopropylpyrazole-3-carbonyl)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane
• 别名: (3-endo)-8-[(1-ethyl-3-isopropyl-1H-pyrazol-5-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): 4.8033752
• LogD (pH = 7.4): 4.803443
• Log P: 4.803444
• 摩尔折射率: 121.1768 cm^3
• 极化性: 41.470387 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.53
• LOG S: -5.01
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4