(3aR,5R,6S,7aS)-N-(4-hexylphenyl)-5,6-dihydroxy-octahydro-1H-isoindole-2-carboxamide

• ChemBase编号: 646052
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(=O)Nc2ccc(cc2)CCCCCC)C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• Canonical SMILES: CCCCCCc1ccc(cc1)NC(=O)N1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• InChI: InChI=1S/C21H32N2O3/c1-2-3-4-5-6-15-7-9-18(10-8-15)22-21(26)23-13-16-11-19(24)20(25)12-17(16)14-23/h7-10,16-17,19-20,24-25H,2-6,11-14H2,1H3,(H,22,26)/t16-,17+,19+,20-
• InChIKey: MWJPAGFQBQBNMS-KJWXAFIESA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5R,6S,7aS)-N-(4-hexylphenyl)-5,6-dihydroxy-octahydro-1H-isoindole-2-carboxamide
• IUPAC传统名: (3aR,5R,6S,7aS)-N-(4-hexylphenyl)-5,6-dihydroxy-octahydroisoindole-2-carboxamide
• 别名: (3aR*,5R*,6S*,7aS*)-N-(4-hexylphenyl)-5,6-dihydroxyoctahydro-2H-isoindole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.516087
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.16056
• LogD (pH = 7.4): 3.1605597
• Log P: 3.16056
• 摩尔折射率: 104.3523 cm^3
• 极化性: 39.98694 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.12
• LOG S: -4.49
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 6