(3aS,6aS)-2-acetyl-5-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 468991
• 分子式: C14H19N3O6S
• 平均质量: 357.38216
• 单一同位素质量: 357.09945634
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1C[C@@]2([C@H](C1)CN(C2)C(=O)C)C(=O)O
• Canonical SMILES: CC(=O)N1C[C@@H]2[C@](C1)(CN(C2)S(=O)(=O)c1c(C)noc1C)C(=O)O
• InChI: InChI=1S/C14H19N3O6S/c1-8-12(9(2)23-15-8)24(21,22)17-5-11-4-16(10(3)18)6-14(11,7-17)13(19)20/h11H,4-7H2,1-3H3,(H,19,20)/t11-,14-/m0/s1
• InChIKey: NYJKXNFJPWBTLD-FZMZJTMJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8306563
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4668813
• LogD (pH = 7.4): -5.0422435
• Log P: -1.794133
• 摩尔折射率: 83.1333 cm^3
• 极化性: 32.259686 Å^3
• 极化表面积: 121.02 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: 7
• 质子供体: 1
• Log P: -0.21
• LOG S: -2.94
• 极化表面积: 121.02 Å^2
• 可自由旋转的化学键: 2