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

• ChemBase编号: 596571
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@H](NC(=O)c1nc(ncc1)C(C)C)C2
• Canonical SMILES: CN1CC(=O)N2[C@H](C1=O)C[C@@H](C2)NC(=O)c1ccnc(n1)C(C)C
• InChI: InChI=1S/C16H21N5O3/c1-9(2)14-17-5-4-11(19-14)15(23)18-10-6-12-16(24)20(3)8-13(22)21(12)7-10/h4-5,9-10,12H,6-8H2,1-3H3,(H,18,23)/t10-,12-/m0/s1
• InChIKey: LRCLBTLOMHEZHT-JQWIXIFHSA-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]-2-(propan-2-yl)pyrimidine-4-carboxamide
• IUPAC传统名: N-[(7S,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-2-isopropylpyrimidine-4-carboxamide
• 别名: 2-isopropyl-N-[(7S,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.082061
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.49097696
• LogD (pH = 7.4): -0.49096626
• Log P: -0.49096605
• 摩尔折射率: 85.8945 cm^3
• 极化性: 32.619644 Å^3
• 极化表面积: 95.5 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: 5
• 质子供体: 1
• Log P: -1.34
• LOG S: -1.78
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 3