(7S,8aS)-7-({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase编号: 425840
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c12nc(nc(c1cnn2C)N[C@H]1C[C@@H]2N(C(=O)CNC2=O)C1)C1CCCC1
• Canonical SMILES: O=C1CNC(=O)[C@H]2N1C[C@H](C2)Nc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C18H23N7O2/c1-24-17-12(7-20-24)16(22-15(23-17)10-4-2-3-5-10)21-11-6-13-18(27)19-8-14(26)25(13)9-11/h7,10-11,13H,2-6,8-9H2,1H3,(H,19,27)(H,21,22,23)/t11-,13-/m0/s1
• InChIKey: OLPXDUCERJKEGS-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: (7S,8aS)-7-({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (7S,8aS)-7-({6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• 别名: (7S,8aS)-7-[(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

理论计算性质

JChem

• Acid pKa: 10.766998
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.21791449
• LogD (pH = 7.4): 0.21785913
• Log P: 0.21803102
• 摩尔折射率: 110.4855 cm^3
• 极化性: 37.40226 Å^3
• 极化表面积: 105.04 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: -1.59
• LOG S: -1.85
• 极化表面积: 105.04 Å^2
• 可自由旋转的化学键: 3