(3aS,6aS)-2-methanesulfonyl-5-(1-methyl-1H-pyrrole-2-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 712666
• 分子式: C14H19N3O5S
• 平均质量: 341.38276
• 单一同位素质量: 341.10454172
• SMILES: [C@]12([C@@H](CN(C(=O)c3n(ccc3)C)C1)CN(S(=O)(=O)C)C2)C(=O)O
• Canonical SMILES: Cn1cccc1C(=O)N1C[C@@H]2[C@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C14H19N3O5S/c1-15-5-3-4-11(15)12(18)16-6-10-7-17(23(2,21)22)9-14(10,8-16)13(19)20/h3-5,10H,6-9H2,1-2H3,(H,19,20)/t10-,14-/m0/s1
• InChIKey: ONEVDDABSRVJGA-HZMBPMFUSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-methanesulfonyl-5-(1-methyl-1H-pyrrole-2-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-methanesulfonyl-5-(1-methylpyrrole-2-carbonyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-5-(methylsulfonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7723067
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.255352
• LogD (pH = 7.4): -4.8012843
• Log P: -1.5264002
• 摩尔折射率: 82.0046 cm^3
• 极化性: 31.92772 Å^3
• 极化表面积: 99.92 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: 5
• 质子供体: 1
• Log P: -1.56
• LOG S: -1.67
• 极化表面积: 99.92 Å^2
• 可自由旋转的化学键: 2