(3aS,6aS)-2-acetyl-5-[(3-methylphenyl)methanesulfonyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 707949
• 分子式: C17H22N2O5S
• 平均质量: 366.43198
• 单一同位素质量: 366.12494281
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)Cc3cc(ccc3)C)C1)CN(C2)C(=O)C)C(=O)O
• Canonical SMILES: Cc1cccc(c1)CS(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C17H22N2O5S/c1-12-4-3-5-14(6-12)9-25(23,24)19-8-15-7-18(13(2)20)10-17(15,11-19)16(21)22/h3-6,15H,7-11H2,1-2H3,(H,21,22)/t15-,17-/m0/s1
• InChIKey: QROSPTFAPSTPIO-RDJZCZTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7966127
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9195241
• LogD (pH = 7.4): -3.4779892
• Log P: -0.2140522
• 摩尔折射率: 91.5787 cm^3
• 极化性: 36.174614 Å^3
• 极化表面积: 94.99 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: 1.35
• LOG S: -3.02
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 3