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

• ChemBase编号: 792578
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1[C@@H]2C[C@H](C[C@H]1CC2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1nn(c(c1)C)CC
• InChI: InChI=1S/C21H27N3O2/c1-4-23-14(2)11-20(22-23)21(25)24-17-7-8-18(24)13-16(12-17)15-5-9-19(26-3)10-6-15/h5-6,9-11,16-18H,4,7-8,12-13H2,1-3H3/t16-,17+,18-
• InChIKey: AZHONHYAEZFYKR-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-methoxyphenyl)-8-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,3R,5S)-8-(1-ethyl-5-methylpyrazole-3-carbonyl)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane
• 别名: (3-endo)-8-[(1-ethyl-5-methyl-1H-pyrazol-3-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): 3.2801638
• LogD (pH = 7.4): 3.2801673
• Log P: 3.2801673
• 摩尔折射率: 113.4897 cm^3
• 极化性: 38.887363 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.53
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4