2-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-N-[1-(4-methylphenyl)ethyl]acetamide

• ChemBase编号: 658754
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O)CC(=O)NC(c1ccc(cc1)C)C
• Canonical SMILES: CC(c1ccc(cc1)C)NC(=O)CN1C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O
• InChI: InChI=1S/C19H28N2O3/c1-12-3-5-14(6-4-12)13(2)20-19(24)11-21-9-15-7-17(22)18(23)8-16(15)10-21/h3-6,13,15-18,22-23H,7-11H2,1-2H3,(H,20,24)/t13?,15-,16+,17-,18-/m0/s1
• InChIKey: IRCZWTCBRNLITC-LLPGRJKPSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-N-[1-(4-methylphenyl)ethyl]acetamide
• IUPAC传统名: 2-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]-N-[1-(4-methylphenyl)ethyl]acetamide
• 别名: 2-[(3aR*,5S*,6S*,7aS*)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]-N-[1-(4-methylphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.809275
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.5676724
• LogD (pH = 7.4): 0.18834263
• Log P: 0.83888817
• 摩尔折射率: 93.7792 cm^3
• 极化性: 36.70505 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.93
• LOG S: -2.42
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4