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

• ChemBase编号: 428530
• 分子式: C16H16N4O5
• 平均质量: 344.32204
• 单一同位素质量: 344.11206963
• SMILES: [C@H]12[C@H](C(=O)N(C1=O)C)CN(C(=O)Nc1cc3oc(=O)n(c3cc1)C)C2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)C(=O)N(C2=O)C)Nc1ccc2c(c1)oc(=O)n2C
• InChI: InChI=1S/C16H16N4O5/c1-18-11-4-3-8(5-12(11)25-16(18)24)17-15(23)20-6-9-10(7-20)14(22)19(2)13(9)21/h3-5,9-10H,6-7H2,1-2H3,(H,17,23)/t9-,10+
• InChIKey: QIOPUMYRHJZGLU-AOOOYVTPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.033357
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6610015
• LogD (pH = 7.4): -0.6610024
• Log P: -0.66100144
• 摩尔折射率: 86.0671 cm^3
• 极化性: 32.212086 Å^3
• 极化表面积: 99.26 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: 1
• Log P: -0.58
• LOG S: -2.52
• 极化表面积: 104.86 Å^2
• 可自由旋转的化学键: 1