(7R,8aS)-7-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-2-methyl-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase编号: 414371
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: n12c(cc(nc1ccn2)CC)N[C@@H]1C[C@@H]2N(C(=O)CN(C2=O)C)C1
• Canonical SMILES: CCc1cc(N[C@@H]2C[C@@H]3N(C2)C(=O)CN(C3=O)C)n2c(n1)ccn2
• InChI: InChI=1S/C16H20N6O2/c1-3-10-7-14(22-13(18-10)4-5-17-22)19-11-6-12-16(24)20(2)9-15(23)21(12)8-11/h4-5,7,11-12,19H,3,6,8-9H2,1-2H3/t11-,12+/m1/s1
• InChIKey: PZXYWOWQBNHLLN-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (7R,8aS)-7-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-2-methyl-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (7R,8aS)-7-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-2-methyl-tetrahydro-3H-pyrrolo[1,2-a]piperazine-1,4-dione
• 别名: (7R,8aS)-7-[(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-2-methylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione

理论计算性质

JChem

• Acid pKa: 19.031504
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.72768104
• LogD (pH = 7.4): -0.72763395
• Log P: -0.72763336
• 摩尔折射率: 98.1824 cm^3
• 极化性: 32.88601 Å^3
• 极化表面积: 82.84 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: -0.67
• LOG S: -2.33
• 极化表面积: 82.84 Å^2
• 可自由旋转的化学键: 3