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

• ChemBase编号: 787659
• 分子式: C14H22N4O5S
• 平均质量: 358.41328
• 单一同位素质量: 358.13109082
• SMILES: S(=O)(=O)(c1cn(nc1)C)N1C[C@]2([C@@H](C1)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)c1cnn(c1)C)C(=O)O
• InChI: InChI=1S/C14H22N4O5S/c1-16-8-12(5-15-16)24(21,22)18-7-11-6-17(3-4-23-2)9-14(11,10-18)13(19)20/h5,8,11H,3-4,6-7,9-10H2,1-2H3,(H,19,20)/t11-,14-/m1/s1
• InChIKey: UNYLVKMOVVZFKP-BXUZGUMPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.6470635
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.0661073
• LogD (pH = 7.4): -4.090403
• Log P: -4.0664716
• 摩尔折射率: 97.6258 cm^3
• 极化性: 34.05191 Å^3
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.31
• LOG S: -3.62
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 5