(1R,3S,5S)-3-(4-methoxyphenyl)-8-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-8-azabicyclo[3.2.1]octane

• ChemBase编号: 773666
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: c1(C(=O)N2[C@H]3C[C@@H](C[C@@H]2CC3)c2ccc(cc2)OC)n(nc(c1)CC(C)C)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1cc(nn1C)CC(C)C
• InChI: InChI=1S/C23H31N3O2/c1-15(2)11-18-14-22(25(3)24-18)23(27)26-19-7-8-20(26)13-17(12-19)16-5-9-21(28-4)10-6-16/h5-6,9-10,14-15,17,19-20H,7-8,11-13H2,1-4H3/t17-,19+,20-
• InChIKey: JUKXSNMYYDGEKX-FNLKRUPLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-3-(4-methoxyphenyl)-8-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-8-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,3S,5S)-3-(4-methoxyphenyl)-8-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-8-azabicyclo[3.2.1]octane
• 别名: (3-endo)-8-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-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): 3.821359
• LogD (pH = 7.4): 3.8214417
• Log P: 3.8214428
• 摩尔折射率: 122.2089 cm^3
• 极化性: 42.565647 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.48
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5