(3aR,5R,6S,7aS)-2-(1,3,7-trimethyl-1H-indole-2-carbonyl)-octahydro-1H-isoindole-5,6-diol

• ChemBase编号: 669477
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: c1(n(c2c(c1C)cccc2C)C)C(=O)N1C[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)c1c(C)c2c(n1C)c(C)ccc2
• InChI: InChI=1S/C20H26N2O3/c1-11-5-4-6-15-12(2)19(21(3)18(11)15)20(25)22-9-13-7-16(23)17(24)8-14(13)10-22/h4-6,13-14,16-17,23-24H,7-10H2,1-3H3/t13-,14+,16+,17-
• InChIKey: ICUSFNFUPPQOLX-ULAZLLGUSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5R,6S,7aS)-2-(1,3,7-trimethyl-1H-indole-2-carbonyl)-octahydro-1H-isoindole-5,6-diol
• IUPAC传统名: (3aR,5R,6S,7aS)-2-(1,3,7-trimethylindole-2-carbonyl)-octahydroisoindole-5,6-diol
• 别名: (3aR*,5R*,6S*,7aS*)-2-[(1,3,7-trimethyl-1H-indol-2-yl)carbonyl]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): 1.6400524
• LogD (pH = 7.4): 1.6400524
• Log P: 1.6400526
• 摩尔折射率: 97.7879 cm^3
• 极化性: 38.170944 Å^3
• 极化表面积: 65.7 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: 2
• Log P: 0.4
• LOG S: -2.04
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 1