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

• ChemBase编号: 778026
• 分子式: C16H21FN2O4S
• 平均质量: 356.4123432
• 单一同位素质量: 356.12060638
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1cc(c(cc1)F)C)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)S(=O)(=O)C)Cc1ccc(c(c1)C)F
• InChI: InChI=1S/C16H21FN2O4S/c1-11-5-12(3-4-14(11)17)6-18-7-13-8-19(24(2,22)23)10-16(13,9-18)15(20)21/h3-5,13H,6-10H2,1-2H3,(H,20,21)/t13-,16-/m1/s1
• InChIKey: KNZKALJFWKFLGY-CZUORRHYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1193857
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1779337
• LogD (pH = 7.4): -2.2138345
• Log P: -2.1780007
• 摩尔折射率: 87.4001 cm^3
• 极化性: 34.340843 Å^3
• 极化表面积: 77.92 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: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -5.32
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3