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

• ChemBase编号: 485694
• 分子式: C14H20N2O4S2
• 平均质量: 344.4496
• 单一同位素质量: 344.08644913
• SMILES: S(=O)(=O)(c1c(sc(c1)C)C)N1C[C@@]2([C@H](C1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)S(=O)(=O)c1cc(sc1C)C)C(=O)O
• InChI: InChI=1S/C14H20N2O4S2/c1-9-4-12(10(2)21-9)22(19,20)16-6-11-5-15(3)7-14(11,8-16)13(17)18/h4,11H,5-8H2,1-3H3,(H,17,18)/t11-,14-/m0/s1
• InChIKey: AJIUOCFLEGNJRV-FZMZJTMJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.260628
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3733412
• LogD (pH = 7.4): -1.392404
• Log P: -1.3725251
• 摩尔折射率: 84.8973 cm^3
• 极化性: 33.240513 Å^3
• 极化表面积: 77.92 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: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -5.66
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 2