(3aR,5S,6S,7aS)-2-(2-ethyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-octahydro-1H-isoindole-5,6-diol

• ChemBase编号: 819796
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)C2N(Cc3c(C2)cccc3)CC)C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O
• Canonical SMILES: CCN1Cc2ccccc2CC1C(=O)N1C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O
• InChI: InChI=1S/C20H28N2O3/c1-2-21-10-14-6-4-3-5-13(14)7-17(21)20(25)22-11-15-8-18(23)19(24)9-16(15)12-22/h3-6,15-19,23-24H,2,7-12H2,1H3/t15-,16+,17?,18-,19-/m0/s1
• InChIKey: UZGZTCRTFOGQBO-VUXNLXKLSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5S,6S,7aS)-2-(2-ethyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-octahydro-1H-isoindole-5,6-diol
• IUPAC传统名: (3aR,5S,6S,7aS)-2-(2-ethyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)-octahydroisoindole-5,6-diol
• 别名: (3aR*,5S*,6S*,7aS*)-2-[(2-ethyl-1,2,3,4-tetrahydro-3-isoquinolinyl)carbonyl]octahydro-1H-isoindole-5,6-diol

理论计算性质

JChem

• Acid pKa: 13.8972
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1687095
• LogD (pH = 7.4): 0.4323485
• Log P: 0.7412206
• 摩尔折射率: 97.0194 cm^3
• 极化性: 37.89325 Å^3
• 极化表面积: 64.01 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: 4
• 质子供体: 2
• Log P: 1.02
• LOG S: -2.58
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 2