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

• ChemBase编号: 500407
• 分子式: C14H20N4O5S
• 平均质量: 356.3974
• 单一同位素质量: 356.11544076
• SMILES: S(=O)(=O)(c1n(nc(c1)C)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)c1cc(nn1C)C)C(=O)O
• InChI: InChI=1S/C14H20N4O5S/c1-9-4-12(16(3)15-9)24(22,23)18-6-11-5-17(10(2)19)7-14(11,8-18)13(20)21/h4,11H,5-8H2,1-3H3,(H,20,21)/t11-,14-/m0/s1
• InChIKey: XNNIHVHCVMPJAL-FZMZJTMJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5070822
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.829072
• LogD (pH = 7.4): -5.2153144
• Log P: -1.8410885
• 摩尔折射率: 94.6983 cm^3
• 极化性: 33.016293 Å^3
• 极化表面积: 112.81 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: -0.78
• LOG S: -2.44
• 极化表面积: 112.81 Å^2
• 可自由旋转的化学键: 2