N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-methyl-6-(2-methylpropyl)pyrimidine-4-carboxamide

• ChemBase编号: 315667
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@@H](NC(=O)c1nc(nc(c1)CC(C)C)C)C2
• Canonical SMILES: CC(Cc1nc(C)nc(c1)C(=O)N[C@@H]1C[C@@H]2N(C1)C(=O)CNC2=O)C
• InChI: InChI=1S/C17H23N5O3/c1-9(2)4-11-5-13(20-10(3)19-11)16(24)21-12-6-14-17(25)18-7-15(23)22(14)8-12/h5,9,12,14H,4,6-8H2,1-3H3,(H,18,25)(H,21,24)/t12-,14+/m1/s1
• InChIKey: DFYBVNBNIATGLK-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-methyl-6-(2-methylpropyl)pyrimidine-4-carboxamide
• IUPAC传统名: N-[(7R,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-2-methyl-6-(2-methylpropyl)pyrimidine-4-carboxamide
• 别名: N-[(7R,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-6-isobutyl-2-methylpyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.507007
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3343859
• LogD (pH = 7.4): -0.3346275
• Log P: -0.3343166
• 摩尔折射率: 90.1644 cm^3
• 极化性: 34.373547 Å^3
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.69
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 4