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

• ChemBase编号: 354405
• 分子式: C16H21FN2O5S
• 平均质量: 372.4117432
• 单一同位素质量: 372.115521
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1c(ccc(c1)F)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1CN1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O)F
• InChI: InChI=1S/C16H21FN2O5S/c1-24-14-4-3-13(17)5-11(14)6-18-7-12-8-19(25(2,22)23)10-16(12,9-18)15(20)21/h3-5,12H,6-10H2,1-2H3,(H,20,21)/t12-,16-/m1/s1
• InChIKey: RDGURNYAAQTCNT-MLGOLLRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.924327
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8431842
• LogD (pH = 7.4): -2.9588518
• Log P: -2.8440154
• 摩尔折射率: 88.8221 cm^3
• 极化性: 35.14326 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.23
• LOG S: -5.04
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4