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

• ChemBase编号: 775252
• 分子式: C14H22N4O4S
• 平均质量: 342.41388
• 单一同位素质量: 342.1361762
• SMILES: S(=O)(=O)(c1n(nc(c1)C)CC)N1C[C@@]2([C@H](C1)CN(C2)C)C(=O)O
• Canonical SMILES: CCn1nc(cc1S(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)C)C(=O)O)C
• InChI: InChI=1S/C14H22N4O4S/c1-4-18-12(5-10(2)15-18)23(21,22)17-7-11-6-16(3)8-14(11,9-17)13(19)20/h5,11H,4,6-9H2,1-3H3,(H,19,20)/t11-,14-/m0/s1
• InChIKey: NILKAUJZWOYKDG-FZMZJTMJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.744462
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4417496
• LogD (pH = 7.4): -3.4613705
• Log P: -3.4418898
• 摩尔折射率: 95.1757 cm^3
• 极化性: 33.232353 Å^3
• 极化表面积: 95.74 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: 6
• 质子供体: 1
• Log P: 0.34
• LOG S: -4.06
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 3