(3aR,5R,6S,7aS)-2-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-octahydro-1H-isoindole-5,6-diol

• ChemBase编号: 558472
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(=O)c2ccc(n3nc(cc3C)C)cc2)C[C@H]2[C@@H](C1)C[C@@H]([C@@H](C2)O)O
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)C(=O)c1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C20H25N3O3/c1-12-7-13(2)23(21-12)17-5-3-14(4-6-17)20(26)22-10-15-8-18(24)19(25)9-16(15)11-22/h3-7,15-16,18-19,24-25H,8-11H2,1-2H3/t15-,16+,18+,19-
• InChIKey: CKGYESXOEWWULQ-XHVUQVIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.8972
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7862059
• LogD (pH = 7.4): 0.78750396
• Log P: 0.78752065
• 摩尔折射率: 99.9477 cm^3
• 极化性: 38.279953 Å^3
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.35
• LOG S: -3.4
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 2