(3aR,5S,6S,7aS)-5,6-dihydroxy-N-[2-(thiophen-2-yl)ethyl]-octahydro-1H-isoindole-2-carboxamide

• ChemBase编号: 716931
• 分子式: C15H22N2O3S
• 平均质量: 310.41178
• 单一同位素质量: 310.13511357
• SMILES: N1(C(=O)NCCc2sccc2)C[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)NCCc1cccs1
• InChI: InChI=1S/C15H22N2O3S/c18-13-6-10-8-17(9-11(10)7-14(13)19)15(20)16-4-3-12-2-1-5-21-12/h1-2,5,10-11,13-14,18-19H,3-4,6-9H2,(H,16,20)/t10-,11+,13-,14-/m0/s1
• InChIKey: WGGSGEKAXMJCIC-XCCSTKFXSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5S,6S,7aS)-5,6-dihydroxy-N-[2-(thiophen-2-yl)ethyl]-octahydro-1H-isoindole-2-carboxamide
• IUPAC传统名: (3aR,5S,6S,7aS)-5,6-dihydroxy-N-[2-(thiophen-2-yl)ethyl]-octahydroisoindole-2-carboxamide
• 别名: (3aR*,5S*,6S*,7aS*)-5,6-dihydroxy-N-[2-(2-thienyl)ethyl]octahydro-2H-isoindole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.8749
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.3327422
• LogD (pH = 7.4): 0.3327423
• Log P: 0.33274245
• 摩尔折射率: 81.1156 cm^3
• 极化性: 31.421787 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.76
• LOG S: -2.11
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3