N-[(7S,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-4-oxo-4H-chromene-2-carboxamide

• ChemBase编号: 549064
• 分子式: C17H15N3O5
• 平均质量: 341.3181
• 单一同位素质量: 341.1011706
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@H](NC(=O)c1cc(=O)c3c(o1)cccc3)C2
• Canonical SMILES: O=C(c1cc(=O)c2c(o1)cccc2)N[C@H]1C[C@@H]2N(C1)C(=O)CNC2=O
• InChI: InChI=1S/C17H15N3O5/c21-12-6-14(25-13-4-2-1-3-10(12)13)17(24)19-9-5-11-16(23)18-7-15(22)20(11)8-9/h1-4,6,9,11H,5,7-8H2,(H,18,23)(H,19,24)/t9-,11-/m0/s1
• InChIKey: UMJARHWQSYNBQY-ONGXEEELSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7S,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-4-oxo-4H-chromene-2-carboxamide
• IUPAC传统名: N-[(7S,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-4-oxochromene-2-carboxamide
• 别名: N-[(7S,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-4-oxo-4H-chromene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.705385
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2844192
• LogD (pH = 7.4): -1.284607
• Log P: -1.2844167
• 摩尔折射率: 86.1589 cm^3
• 极化性: 32.632435 Å^3
• 极化表面积: 104.81 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: 2
• Log P: -2.99
• LOG S: -0.45
• 极化表面积: 108.72 Å^2
• 可自由旋转的化学键: 2