(3aR,5S,6S,7aS)-2-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-octahydro-1H-isoindole-5,6-diol

• ChemBase编号: 434936
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN1C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)CN1C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O
• InChI: InChI=1S/C20H27N3O2/c1-13-6-14(2)17(18(7-13)23-5-3-4-21-23)12-22-10-15-8-19(24)20(25)9-16(15)11-22/h3-7,15-16,19-20,24-25H,8-12H2,1-2H3/t15-,16+,19-,20-/m0/s1
• InChIKey: YVQYYQCDYYWKJU-JSJNYSNDSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5S,6S,7aS)-2-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-octahydro-1H-isoindole-5,6-diol
• IUPAC传统名: (3aR,5S,6S,7aS)-2-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}-octahydroisoindole-5,6-diol
• 别名: (3aR*,5S*,6S*,7aS*)-2-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]octahydro-1H-isoindole-5,6-diol

理论计算性质

JChem

• Log P: 2.1268363
• 摩尔折射率: 99.9598 cm^3
• 极化性: 38.815094 Å^3
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.8972225
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6096874
• LogD (pH = 7.4): 1.1608466

Provided by Chembridge

• Log P: 1.47
• LOG S: -1.94
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2