3-{2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-2-oxoethyl}-6,7-dimethyl-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 505913
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: N1c2c(C(C1=O)CC(=O)N1C[C@@H]3[C@H](C1)C[C@H]([C@H](C3)O)O)ccc(c2C)C
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)C(=O)CC1C(=O)Nc2c1ccc(c2C)C
• InChI: InChI=1S/C20H26N2O4/c1-10-3-4-14-15(20(26)21-19(14)11(10)2)7-18(25)22-8-12-5-16(23)17(24)6-13(12)9-22/h3-4,12-13,15-17,23-24H,5-9H2,1-2H3,(H,21,26)/t12-,13+,15?,16+,17-
• InChIKey: HZFTXLACHOWKNE-RIZZELKESA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-2-oxoethyl}-6,7-dimethyl-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 3-{2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]-2-oxoethyl}-6,7-dimethyl-1,3-dihydroindol-2-one
• 别名: 3-{2-[(3aR*,5R*,6S*,7aS*)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]-2-oxoethyl}-6,7-dimethyl-1,3-dihydro-2H-indol-2-one

理论计算性质

JChem

• 摩尔折射率: 99.0388 cm^3
• 极化性: 37.441486 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 12.882245
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.5061479
• LogD (pH = 7.4): 0.50614667
• Log P: 0.5061481

Provided by Chembridge

• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 3
• Log P: 0.72
• LOG S: -2.43