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

• ChemBase编号: 619930
• 分子式: C14H17N5O5
• 平均质量: 335.31528
• 单一同位素质量: 335.12296867
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@@H](NC(=O)c1nc(nc(c1)OC)OC)C2
• Canonical SMILES: COc1nc(OC)nc(c1)C(=O)N[C@H]1CN2[C@@H](C1)C(=O)NCC2=O
• InChI: InChI=1S/C14H17N5O5/c1-23-10-4-8(17-14(18-10)24-2)12(21)16-7-3-9-13(22)15-5-11(20)19(9)6-7/h4,7,9H,3,5-6H2,1-2H3,(H,15,22)(H,16,21)/t7-,9+/m1/s1
• InChIKey: VKADNSVYMAXYAG-APPZFPTMSA-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]-2,6-dimethoxypyrimidine-4-carboxamide
• IUPAC传统名: N-[(7R,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-2,6-dimethoxypyrimidine-4-carboxamide
• 别名: N-[(7R,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-2,6-dimethoxypyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.221096
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.5304614
• LogD (pH = 7.4): -1.5310345
• Log P: -1.530454
• 摩尔折射率: 80.3579 cm^3
• 极化性: 30.531185 Å^3
• 极化表面积: 122.75 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: 7
• 质子供体: 2
• Log P: 0.19
• LOG S: -3.12
• 极化表面积: 122.75 Å^2
• 可自由旋转的化学键: 4