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

• ChemBase编号: 853182
• 分子式: C16H22N6O3
• 平均质量: 346.38428
• 单一同位素质量: 346.17533859
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@H](NC(=O)c1nc(nc(c1)CC(C)C)N)C2
• Canonical SMILES: CC(Cc1nc(N)nc(c1)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)CNC2=O)C
• InChI: InChI=1S/C16H22N6O3/c1-8(2)3-9-4-11(21-16(17)20-9)14(24)19-10-5-12-15(25)18-6-13(23)22(12)7-10/h4,8,10,12H,3,5-7H2,1-2H3,(H,18,25)(H,19,24)(H2,17,20,21)/t10-,12-/m0/s1
• InChIKey: BEOJZWRLQWLWIT-JQWIXIFHSA-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]-2-amino-6-(2-methylpropyl)pyrimidine-4-carboxamide
• IUPAC传统名: N-[(7S,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-2-amino-6-(2-methylpropyl)pyrimidine-4-carboxamide
• 别名: 2-amino-N-[(7S,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-6-isobutylpyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.520946
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.0756356
• LogD (pH = 7.4): -1.0753003
• Log P: -1.0750012
• 摩尔折射率: 90.1864 cm^3
• 极化性: 33.781933 Å^3
• 极化表面积: 130.31 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: 3
• Log P: -1.58
• LOG S: -1.69
• 极化表面积: 130.31 Å^2
• 可自由旋转的化学键: 4