N-{1-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-2-methyl-1-oxopropan-2-yl}thiophene-2-carboxamide

• ChemBase编号: 414109
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: N1(C(=O)C(NC(=O)c2sccc2)(C)C)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)C(NC(=O)c1cccs1)(C)C
• InChI: InChI=1S/C17H24N2O4S/c1-17(2,18-15(22)14-4-3-5-24-14)16(23)19-8-10-6-12(20)13(21)7-11(10)9-19/h3-5,10-13,20-21H,6-9H2,1-2H3,(H,18,22)/t10-,11+,12+,13-
• InChIKey: FMBGBXMHMAAJAI-FNFFVJSTSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-2-methyl-1-oxopropan-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-{1-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]-2-methyl-1-oxopropan-2-yl}thiophene-2-carboxamide
• 别名: N-{2-[(3aR*,5R*,6S*,7aS*)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]-1,1-dimethyl-2-oxoethyl}-2-thiophenecarboxamide (non-preferred name)

理论计算性质

JChem

• LogD (pH = 5.5): 0.1798989
• LogD (pH = 7.4): 0.17989874
• Log P: 0.17989892
• 摩尔折射率: 90.7454 cm^3
• 极化性: 35.014713 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.759298
• 质子受体: 4
• 质子供体: 3

Provided by Chembridge

• Log P: 0.14
• LOG S: -3.2
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 3