(3aS,6aS)-2-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 495156
• 分子式: C16H20N2O6S
• 平均质量: 368.4048
• 单一同位素质量: 368.10420737
• SMILES: S(=O)(=O)(N1C[C@@]2([C@H](C1)CN(C2)C)C(=O)O)c1cc2c(OCCO2)cc1
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)O
• InChI: InChI=1S/C16H20N2O6S/c1-17-7-11-8-18(10-16(11,9-17)15(19)20)25(21,22)12-2-3-13-14(6-12)24-5-4-23-13/h2-3,6,11H,4-5,7-10H2,1H3,(H,19,20)/t11-,16-/m0/s1
• InChIKey: PVHMQUWITWFCDB-ZBEGNZNMSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-5-methyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.270884
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.9342954
• LogD (pH = 7.4): -2.9544349
• Log P: -2.9345715
• 摩尔折射率: 88.6363 cm^3
• 极化性: 35.365 Å^3
• 极化表面积: 96.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.31
• LOG S: -5.93
• 极化表面积: 96.38 Å^2
• 可自由旋转的化学键: 2