5-{[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]sulfonyl}-2-methoxy-N-methylbenzamide

• ChemBase编号: 657154
• 分子式: C17H24N2O6S
• 平均质量: 384.44726
• 单一同位素质量: 384.1355075
• SMILES: S(=O)(=O)(N1C[C@H]2[C@@H](C1)C[C@@H]([C@@H](C2)O)O)c1cc(C(=O)NC)c(cc1)OC
• Canonical SMILES: CNC(=O)c1cc(ccc1OC)S(=O)(=O)N1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• InChI: InChI=1S/C17H24N2O6S/c1-18-17(22)13-7-12(3-4-16(13)25-2)26(23,24)19-8-10-5-14(20)15(21)6-11(10)9-19/h3-4,7,10-11,14-15,20-21H,5-6,8-9H2,1-2H3,(H,18,22)/t10-,11+,14+,15-
• InChIKey: IJBPFQHITPAQEV-AGCIHXOGSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]sulfonyl}-2-methoxy-N-methylbenzamide
• IUPAC传统名: 5-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-ylsulfonyl]-2-methoxy-N-methylbenzamide
• 别名: 5-{[(3aR*,5R*,6S*,7aS*)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]sulfonyl}-2-methoxy-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.033518
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.95719385
• LogD (pH = 7.4): -0.9571947
• Log P: -0.9571938
• 摩尔折射率: 95.3626 cm^3
• 极化性: 37.442898 Å^3
• 极化表面积: 116.17 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: 6
• 质子供体: 3
• Log P: 0.0
• LOG S: -3.31
• 极化表面积: 116.17 Å^2
• 可自由旋转的化学键: 3