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

• ChemBase编号: 533069
• 分子式: C13H19N3O5S
• 平均质量: 329.37206
• 单一同位素质量: 329.10454172
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1C[C@@]2([C@H](C1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)S(=O)(=O)c1c(C)noc1C)C(=O)O
• InChI: InChI=1S/C13H19N3O5S/c1-8-11(9(2)21-14-8)22(19,20)16-5-10-4-15(3)6-13(10,7-16)12(17)18/h10H,4-7H2,1-3H3,(H,17,18)/t10-,13-/m0/s1
• InChIKey: CFNUALQUXFQQTH-GWCFXTLKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9502559
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.7508318
• LogD (pH = 7.4): -3.7742903
• Log P: -3.7508376
• 摩尔折射率: 78.8621 cm^3
• 极化性: 30.64235 Å^3
• 极化表面积: 103.95 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: 0.38
• LOG S: -4.0
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 2