1,3-dimethyl-7-{2-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]ethyl}-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 529163
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: c12c(c(=O)n(c(=O)n1C)C)n(cn2)CCN1CC(N2C(=O)CCC2)CCC1
• Canonical SMILES: O=C1CCCN1C1CCCN(C1)CCn1cnc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C18H26N6O3/c1-20-16-15(17(26)21(2)18(20)27)23(12-19-16)10-9-22-7-3-5-13(11-22)24-8-4-6-14(24)25/h12-13H,3-11H2,1-2H3
• InChIKey: CBRMMBNIZSCRGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-7-{2-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]ethyl}-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 1,3-dimethyl-7-{2-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]ethyl}purine-2,6-dione
• 别名: 1,3-dimethyl-7-{2-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]ethyl}-3,7-dihydro-1H-purine-2,6-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.8995943
• LogD (pH = 7.4): -1.161215
• Log P: -0.5888947
• 摩尔折射率: 100.2471 cm^3
• 极化性: 37.523304 Å^3
• 极化表面积: 81.99 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: 5
• 质子供体: 0
• Log P: 0.4
• LOG S: -2.27
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 4