(3aR,6aS)-N-(1H-1,2,3-benzotriazol-5-yl)-5-methyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-2-carboxamide

• ChemBase编号: 428838
• 分子式: C14H14N6O3
• 平均质量: 314.29936
• 单一同位素质量: 314.11273834
• SMILES: [C@H]12[C@H](C(=O)N(C1=O)C)CN(C(=O)Nc1cc3nn[nH]c3cc1)C2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)C(=O)N(C2=O)C)Nc1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C14H14N6O3/c1-19-12(21)8-5-20(6-9(8)13(19)22)14(23)15-7-2-3-10-11(4-7)17-18-16-10/h2-4,8-9H,5-6H2,1H3,(H,15,23)(H,16,17,18)/t8-,9+
• InChIKey: LUJOSEOFCILXNR-DTORHVGOSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-N-(1H-1,2,3-benzotriazol-5-yl)-5-methyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-2-carboxamide
• IUPAC传统名: (3aR,6aS)-N-(1H-1,2,3-benzotriazol-5-yl)-5-methyl-4,6-dioxo-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide
• 别名: (3aR*,6aS*)-N-1H-1,2,3-benzotriazol-5-yl-5-methyl-4,6-dioxohexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 8.606369
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.55574805
• LogD (pH = 7.4): -0.58094937
• Log P: -0.555412
• 摩尔折射率: 80.7451 cm^3
• 极化性: 30.731974 Å^3
• 极化表面积: 111.29 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.78
• LOG S: -2.14
• 极化表面积: 111.29 Å^2
• 可自由旋转的化学键: 1