(3aS,6aS)-2-(2-chloro-4-fluoro-5-methylbenzenesulfonyl)-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 769610
• 分子式: C15H18ClFN2O4S
• 平均质量: 376.8308232
• 单一同位素质量: 376.06598397
• SMILES: S(=O)(=O)(N1C[C@@]2([C@H](C1)CN(C2)C)C(=O)O)c1c(cc(c(c1)C)F)Cl
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)S(=O)(=O)c1cc(C)c(cc1Cl)F)C(=O)O
• InChI: InChI=1S/C15H18ClFN2O4S/c1-9-3-13(11(16)4-12(9)17)24(22,23)19-6-10-5-18(2)7-15(10,8-19)14(20)21/h3-4,10H,5-8H2,1-2H3,(H,20,21)/t10-,15-/m0/s1
• InChIKey: UWCHKUJTCFYGDX-BONVTDFDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 2.700113
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1868709
• LogD (pH = 7.4): -1.2076846
• Log P: -1.1870896
• 摩尔折射率: 87.7413 cm^3
• 极化性: 34.46262 Å^3

Provided by Chembridge

• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 1
• Log P: 2.29
• LOG S: -5.97