N-[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-ethyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 619217
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)N[C@H]1C[C@@H]2N(C(=O)CN(C2=O)C)C1
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C
• InChI: InChI=1S/C17H22N4O4/c1-4-20-10(2)5-6-12(16(20)24)15(23)18-11-7-13-17(25)19(3)9-14(22)21(13)8-11/h5-6,11,13H,4,7-9H2,1-3H3,(H,18,23)/t11-,13-/m0/s1
• InChIKey: WHSNKPJQFRQWHM-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-ethyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(7S,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-1-ethyl-6-methyl-2-oxopyridine-3-carboxamide
• 别名: 1-ethyl-6-methyl-N-[(7S,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.983041
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9711863
• LogD (pH = 7.4): -1.9711859
• Log P: -1.9711859
• 摩尔折射率: 92.0462 cm^3
• 极化性: 34.30081 Å^3
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -2.24
• LOG S: -1.12
• 极化表面积: 91.72 Å^2
• 可自由旋转的化学键: 3