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

• ChemBase编号: 785513
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)c2ccc(Cn3nc(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)Cn1nc(cc1C)C
• InChI: InChI=1S/C21H27N3O3/c1-13-7-14(2)24(22-13)10-15-3-5-16(6-4-15)21(27)23-11-17-8-19(25)20(26)9-18(17)12-23/h3-7,17-20,25-26H,8-12H2,1-2H3/t17-,18+,19-,20-/m0/s1
• InChIKey: OPGJVCWGIREWCR-YRPNKDGESA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5S,6S,7aS)-2-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-octahydro-1H-isoindole-5,6-diol
• IUPAC传统名: (3aR,5S,6S,7aS)-2-{4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-octahydroisoindole-5,6-diol
• 别名: (3aR*,5S*,6S*,7aS*)-2-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]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): 0.85126716
• LogD (pH = 7.4): 0.8540002
• Log P: 0.8540353
• 摩尔折射率: 115.102 cm^3
• 极化性: 39.371986 Å^3
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.01
• LOG S: -3.21
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 3