2-(4-{[(1R,3S,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl}-3-methyl-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 511790
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(CN2[C@H]3C[C@@H](C[C@@H]2CC3)c2ccc(cc2)OC)c(nn(c1)CCO)C
• Canonical SMILES: OCCn1nc(c(c1)CN1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(cc1)OC)C
• InChI: InChI=1S/C21H29N3O2/c1-15-18(13-23(22-15)9-10-25)14-24-19-5-6-20(24)12-17(11-19)16-3-7-21(26-2)8-4-16/h3-4,7-8,13,17,19-20,25H,5-6,9-12,14H2,1-2H3/t17-,19+,20-
• InChIKey: SSJHLSRXAOZHCQ-FNLKRUPLSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(1R,3S,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl}-3-methyl-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[(1R,3S,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl}-3-methylpyrazol-1-yl)ethanol
• 别名: 2-(4-{[(3-endo)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]oct-8-yl]methyl}-3-methyl-1H-pyrazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.400521
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.89094585
• LogD (pH = 7.4): 0.5591285
• Log P: 2.4226203
• 摩尔折射率: 114.5181 cm^3
• 极化性: 39.950264 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -2.45
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6