(3aR,5S,6S,7aS)-2-(2,3,4,9-tetrahydro-1H-carbazole-8-carbonyl)-octahydro-1H-isoindole-5,6-diol

• ChemBase编号: 602338
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c12[nH]c3c(c2cccc1C(=O)N1C[C@H]2[C@@H](C1)C[C@@H]([C@H](C2)O)O)CCCC3
• Canonical SMILES: O[C@H]1C[C@@H]2CN(C[C@@H]2C[C@@H]1O)C(=O)c1cccc2c1[nH]c1c2CCCC1
• InChI: InChI=1S/C21H26N2O3/c24-18-8-12-10-23(11-13(12)9-19(18)25)21(26)16-6-3-5-15-14-4-1-2-7-17(14)22-20(15)16/h3,5-6,12-13,18-19,22,24-25H,1-2,4,7-11H2/t12-,13+,18-,19-/m0/s1
• InChIKey: ZCURAONVAFSCOZ-ATNYCFDYSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5S,6S,7aS)-2-(2,3,4,9-tetrahydro-1H-carbazole-8-carbonyl)-octahydro-1H-isoindole-5,6-diol
• IUPAC传统名: (3aR,5S,6S,7aS)-2-(6,7,8,9-tetrahydro-5H-carbazole-1-carbonyl)-octahydroisoindole-5,6-diol
• 别名: (3aR*,5S*,6S*,7aS*)-2-(2,3,4,9-tetrahydro-1H-carbazol-8-ylcarbonyl)octahydro-1H-isoindole-5,6-diol

理论计算性质

JChem

• Acid pKa: 13.891652
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.6858804
• LogD (pH = 7.4): 1.6858804
• Log P: 1.6858805
• 摩尔折射率: 100.445 cm^3
• 极化性: 39.35781 Å^3
• 极化表面积: 76.56 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: 1.14
• LOG S: -2.76
• 极化表面积: 76.56 Å^2
• 可自由旋转的化学键: 1