(3aR,6aS)-5-(3-fluoro-4-methoxybenzenesulfonyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 825041
• 分子式: C14H15FN2O6S
• 平均质量: 358.3421032
• 单一同位素质量: 358.06348543
• SMILES: S(=O)(=O)(N1C[C@]2([C@@H](C1)C(=O)NC2)C(=O)O)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)S(=O)(=O)N1C[C@@H]2[C@](C1)(CNC2=O)C(=O)O
• InChI: InChI=1S/C14H15FN2O6S/c1-23-11-3-2-8(4-10(11)15)24(21,22)17-5-9-12(18)16-6-14(9,7-17)13(19)20/h2-4,9H,5-7H2,1H3,(H,16,18)(H,19,20)/t9-,14+/m0/s1
• InChIKey: YZOIIGTVFQAZKL-LKFCYVNXSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-(3-fluoro-4-methoxybenzenesulfonyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-5-(3-fluoro-4-methoxybenzenesulfonyl)-1-oxo-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-5-[(3-fluoro-4-methoxyphenyl)sulfonyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1690402
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9210079
• LogD (pH = 7.4): -4.065419
• Log P: -0.61468554
• 摩尔折射率: 79.135 cm^3
• 极化性: 31.284468 Å^3
• 极化表面积: 113.01 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: 1.06
• LOG S: -2.72
• 极化表面积: 113.01 Å^2
• 可自由旋转的化学键: 3