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

• ChemBase编号: 677270
• 分子式: C16H20N2O5S
• 平均质量: 352.4054
• 单一同位素质量: 352.10929275
• SMILES: [C@@]12([C@H](CN(C1)C(=O)c1cc(ccc1)C)CN(S(=O)(=O)C)C2)C(=O)O
• Canonical SMILES: Cc1cccc(c1)C(=O)N1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C16H20N2O5S/c1-11-4-3-5-12(6-11)14(19)17-7-13-8-18(24(2,22)23)10-16(13,9-17)15(20)21/h3-6,13H,7-10H2,1-2H3,(H,20,21)/t13-,16-/m1/s1
• InChIKey: IKVBYUUXWMSQLL-CZUORRHYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7801883
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9578854
• LogD (pH = 7.4): -3.5079148
• Log P: -0.2365401
• 摩尔折射率: 87.5128 cm^3
• 极化性: 34.144325 Å^3
• 极化表面积: 94.99 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: 0.28
• LOG S: -3.32
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 2