1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-2-(9-methyl-9H-carbazol-3-yl)ethan-1-one

• ChemBase编号: 664300
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: n1(c2c(c3c1cccc3)cc(CC(=O)N1C[C@@H]3[C@H](C1)C[C@@H]([C@H](C3)O)O)cc2)C
• Canonical SMILES: O[C@H]1C[C@@H]2CN(C[C@@H]2C[C@@H]1O)C(=O)Cc1ccc2c(c1)c1ccccc1n2C
• InChI: InChI=1S/C23H26N2O3/c1-24-19-5-3-2-4-17(19)18-8-14(6-7-20(18)24)9-23(28)25-12-15-10-21(26)22(27)11-16(15)13-25/h2-8,15-16,21-22,26-27H,9-13H2,1H3/t15-,16+,21-,22-/m0/s1
• InChIKey: QVDQVEQNIGTNKA-KFVVBQDRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-2-(9-methyl-9H-carbazol-3-yl)ethan-1-one
• IUPAC传统名: 1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]-2-(9-methylcarbazol-3-yl)ethanone
• 别名: (3aR*,5S*,6S*,7aS*)-2-[(9-methyl-9H-carbazol-3-yl)acetyl]octahydro-1H-isoindole-5,6-diol

理论计算性质

JChem

• Acid pKa: 13.8972
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6922519
• LogD (pH = 7.4): 1.6922518
• Log P: 1.6922519
• 摩尔折射率: 108.2071 cm^3
• 极化性: 44.22176 Å^3
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.3
• LOG S: -5.03
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 2