5-{[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]sulfonyl}-2-chloro-4-fluorobenzoic acid

• ChemBase编号: 774305
• 分子式: C14H16ClFN2O4S
• 平均质量: 362.8042432
• 单一同位素质量: 362.0503339
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@H](C1)CCN2C)c1cc(c(cc1F)Cl)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)S(=O)(=O)c1cc(C(=O)O)c(cc1F)Cl
• InChI: InChI=1S/C14H16ClFN2O4S/c1-17-3-2-8-6-18(7-12(8)17)23(21,22)13-4-9(14(19)20)10(15)5-11(13)16/h4-5,8,12H,2-3,6-7H2,1H3,(H,19,20)/t8-,12+/m0/s1
• InChIKey: KSUQIYPKQYVLIT-QPUJVOFHSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]sulfonyl}-2-chloro-4-fluorobenzoic acid
• IUPAC传统名: 5-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-ylsulfonyl]-2-chloro-4-fluorobenzoic acid
• 别名: 2-chloro-4-fluoro-5-{[(3aS,6aS)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]sulfonyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 2.8374748
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3254379
• LogD (pH = 7.4): -1.5292872
• Log P: -1.3245507
• 摩尔折射率: 83.5572 cm^3
• 极化性: 32.691532 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: 1.67
• LOG S: -3.27
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 2