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

• ChemBase编号: 594350
• 分子式: C16H16N4O4
• 平均质量: 328.32264
• 单一同位素质量: 328.11715501
• SMILES: [C@]12([C@@H](CN(C1)C(=O)c1cc3nc([nH]c3cc1)C)C(=O)NC2)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)C(=O)c1ccc2c(c1)nc([nH]2)C)C(=O)O
• InChI: InChI=1S/C16H16N4O4/c1-8-18-11-3-2-9(4-12(11)19-8)14(22)20-5-10-13(21)17-6-16(10,7-20)15(23)24/h2-4,10H,5-7H2,1H3,(H,17,21)(H,18,19)(H,23,24)/t10-,16+/m0/s1
• InChIKey: ZQTVCVUKPJDSPK-MGPLVRAMSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-5-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)-1-oxo-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-5-[(2-methyl-1H-benzimidazol-5-yl)carbonyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.713578
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.658571
• LogD (pH = 7.4): -4.0612936
• Log P: -2.4779575
• 摩尔折射率: 82.7271 cm^3
• 极化性: 32.460796 Å^3
• 极化表面积: 115.39 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: 3
• Log P: -1.89
• LOG S: -1.29
• 极化表面积: 115.39 Å^2
• 可自由旋转的化学键: 2