(7R,8aS)-7-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase编号: 723193
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@H](C2)Nc1nc(c2c(nc(cc2)C)C)ccn1
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)N[C@@H]1C[C@@H]2N(C1)C(=O)CNC2=O
• InChI: InChI=1S/C18H20N6O2/c1-10-3-4-13(11(2)21-10)14-5-6-19-18(23-14)22-12-7-15-17(26)20-8-16(25)24(15)9-12/h3-6,12,15H,7-9H2,1-2H3,(H,20,26)(H,19,22,23)/t12-,15+/m1/s1
• InChIKey: IALJAKDLRYTXPW-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: (7R,8aS)-7-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (7R,8aS)-7-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• 别名: (7R,8aS)-7-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

理论计算性质

JChem

• Acid pKa: 10.933444
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2089311
• LogD (pH = 7.4): -0.7303473
• Log P: -0.718814
• 摩尔折射率: 95.499 cm^3
• 极化性: 37.120308 Å^3
• 极化表面积: 100.11 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: 2
• Log P: -1.4
• LOG S: -1.88
• 极化表面积: 100.11 Å^2
• 可自由旋转的化学键: 3