methyl 5-{[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]sulfonyl}-1-methyl-1H-pyrrole-2-carboxylate

• ChemBase编号: 516576
• 分子式: C15H22N2O6S
• 平均质量: 358.40998
• 单一同位素质量: 358.11985743
• SMILES: S(=O)(=O)(c1n(c(cc1)C(=O)OC)C)N1C[C@H]2[C@@H](C1)C[C@@H]([C@H](C2)O)O
• Canonical SMILES: COC(=O)c1ccc(n1C)S(=O)(=O)N1C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O
• InChI: InChI=1S/C15H22N2O6S/c1-16-11(15(20)23-2)3-4-14(16)24(21,22)17-7-9-5-12(18)13(19)6-10(9)8-17/h3-4,9-10,12-13,18-19H,5-8H2,1-2H3/t9-,10+,12-,13-/m0/s1
• InChIKey: UVJDGIDGQMNBSE-LFSVMHDDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.897153
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5575096
• LogD (pH = 7.4): -0.5575097
• Log P: -0.5575096
• 摩尔折射率: 85.7359 cm^3
• 极化性: 34.191563 Å^3
• 极化表面积: 109.07 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: 2
• Log P: 0.14
• LOG S: -1.93
• 极化表面积: 109.07 Å^2
• 可自由旋转的化学键: 3