(3aR,5R,6S,7aS)-2-(2-hydroxynaphthalene-1-carbonyl)-octahydro-1H-isoindole-5,6-diol

• ChemBase编号: 338427
• 分子式: C19H21NO4
• 平均质量: 327.37434
• 单一同位素质量: 327.14705816
• SMILES: N1(C(=O)c2c3c(ccc2O)cccc3)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)c1c(O)ccc2c1cccc2
• InChI: InChI=1S/C19H21NO4/c21-15-6-5-11-3-1-2-4-14(11)18(15)19(24)20-9-12-7-16(22)17(23)8-13(12)10-20/h1-6,12-13,16-17,21-23H,7-10H2/t12-,13+,16+,17-
• InChIKey: SJTXLBRDTKYGBS-GANFFNEQSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5R,6S,7aS)-2-(2-hydroxynaphthalene-1-carbonyl)-octahydro-1H-isoindole-5,6-diol
• IUPAC传统名: (3aR,5R,6S,7aS)-2-(2-hydroxynaphthalene-1-carbonyl)-octahydroisoindole-5,6-diol
• 别名: (3aR*,5R*,6S*,7aS*)-2-(2-hydroxy-1-naphthoyl)octahydro-1H-isoindole-5,6-diol

理论计算性质

JChem

• Acid pKa: 7.985562
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.705275
• LogD (pH = 7.4): 1.6072562
• Log P: 1.7066821
• 摩尔折射率: 90.2759 cm^3
• 极化性: 35.78172 Å^3
• 极化表面积: 81.0 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.76
• LOG S: -1.66
• 极化表面积: 81.0 Å^2
• 可自由旋转的化学键: 1