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

• ChemBase编号: 498227
• 分子式: C13H20N4O4S
• 平均质量: 328.3873
• 单一同位素质量: 328.12052614
• SMILES: S(=O)(=O)(c1n(nc(c1)C)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)c1cc(nn1C)C)C(=O)O
• InChI: InChI=1S/C13H20N4O4S/c1-9-4-11(16(3)14-9)22(20,21)17-6-10-5-15(2)7-13(10,8-17)12(18)19/h4,10H,5-8H2,1-3H3,(H,18,19)/t10-,13-/m0/s1
• InChIKey: WQMWLAIAKTZVHM-GWCFXTLKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.673701
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.7986536
• LogD (pH = 7.4): -3.8183367
• Log P: -3.7988577
• 摩尔折射率: 90.4271 cm^3
• 极化性: 31.40913 Å^3
• 极化表面积: 95.74 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: 6
• 质子供体: 1
• Log P: -0.19
• LOG S: -3.5
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 2