(7R,8aS)-7-[(6-ethylpyrimidin-4-yl)amino]-2-methyl-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase编号: 752750
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@H](C2)Nc1ncnc(c1)CC
• Canonical SMILES: CCc1ncnc(c1)N[C@@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C
• InChI: InChI=1S/C14H19N5O2/c1-3-9-5-12(16-8-15-9)17-10-4-11-14(21)18(2)7-13(20)19(11)6-10/h5,8,10-11H,3-4,6-7H2,1-2H3,(H,15,16,17)/t10-,11+/m1/s1
• InChIKey: GRNGOJCFLYONBB-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (7R,8aS)-7-[(6-ethylpyrimidin-4-yl)amino]-2-methyl-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (7R,8aS)-7-[(6-ethylpyrimidin-4-yl)amino]-2-methyl-tetrahydro-3H-pyrrolo[1,2-a]piperazine-1,4-dione
• 别名: (7R,8aS)-7-[(6-ethylpyrimidin-4-yl)amino]-2-methylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione

理论计算性质

JChem

• Acid pKa: 18.678026
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3410133
• LogD (pH = 7.4): -0.8382926
• Log P: -0.82570404
• 摩尔折射率: 78.1913 cm^3
• 极化性: 29.033787 Å^3
• 极化表面积: 78.43 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: -0.8
• LOG S: -1.94
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3