(3aR,6aR)-2-(3-fluoro-4-methoxybenzenesulfonyl)-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 662143
• 分子式: C15H19FN2O5S
• 平均质量: 358.3851632
• 单一同位素质量: 358.09987094
• SMILES: S(=O)(=O)(N1C[C@]2([C@@H](C1)CN(C2)C)C(=O)O)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)S(=O)(=O)N1C[C@@H]2[C@](C1)(CN(C2)C)C(=O)O
• InChI: InChI=1S/C15H19FN2O5S/c1-17-6-10-7-18(9-15(10,8-17)14(19)20)24(21,22)11-3-4-13(23-2)12(16)5-11/h3-5,10H,6-9H2,1-2H3,(H,19,20)/t10-,15-/m1/s1
• InChIKey: GIORDYWXQFMMEB-MEBBXXQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.464204
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.462278
• LogD (pH = 7.4): -2.482532
• Log P: -2.4626367
• 摩尔折射率: 84.3585 cm^3
• 极化性: 33.290825 Å^3
• 极化表面积: 87.15 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: 1
• Log P: 2.49
• LOG S: -6.01
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 3