(3aR,5S,6S,7aS)-5,6-dihydroxy-N-(naphthalen-2-yl)-octahydro-1H-isoindole-2-carboxamide

• ChemBase编号: 417808
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: N1(C(=O)Nc2cc3c(cc2)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)Nc1ccc2c(c1)cccc2
• InChI: InChI=1S/C19H22N2O3/c22-17-8-14-10-21(11-15(14)9-18(17)23)19(24)20-16-6-5-12-3-1-2-4-13(12)7-16/h1-7,14-15,17-18,22-23H,8-11H2,(H,20,24)/t14-,15+,17-,18-/m0/s1
• InChIKey: CZPHJOTZZVBLGC-MVJTYMMSSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5S,6S,7aS)-5,6-dihydroxy-N-(naphthalen-2-yl)-octahydro-1H-isoindole-2-carboxamide
• IUPAC传统名: (3aR,5S,6S,7aS)-5,6-dihydroxy-N-(naphthalen-2-yl)-octahydroisoindole-2-carboxamide
• 别名: (3aR*,5S*,6S*,7aS*)-5,6-dihydroxy-N-2-naphthyloctahydro-2H-isoindole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.171296
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.413772
• LogD (pH = 7.4): 1.4137713
• Log P: 1.413772
• 摩尔折射率: 92.7563 cm^3
• 极化性: 36.51531 Å^3
• 极化表面积: 72.8 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: 3
• 质子供体: 3
• Log P: 1.23
• LOG S: -2.63
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 1