8-[2-(4-chlorophenyl)morpholin-4-yl]-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 840716
• 分子式: C17H18ClN5O3
• 平均质量: 375.80952
• 单一同位素质量: 375.10981714
• SMILES: c12c(n(c(n1)N1CC(c3ccc(cc3)Cl)OCC1)C)c(=O)[nH]c(=O)n2C
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)c1nc2c(n1C)c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C17H18ClN5O3/c1-21-13-14(22(2)17(25)20-15(13)24)19-16(21)23-7-8-26-12(9-23)10-3-5-11(18)6-4-10/h3-6,12H,7-9H2,1-2H3,(H,20,24,25)
• InChIKey: BCIMUVDDRHBDBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(4-chlorophenyl)morpholin-4-yl]-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 8-[2-(4-chlorophenyl)morpholin-4-yl]-3,7-dimethyl-1H-purine-2,6-dione
• 别名: 8-[2-(4-chlorophenyl)morpholin-4-yl]-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione

理论计算性质

JChem

• Acid pKa: 9.489229
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1927123
• LogD (pH = 7.4): 2.189275
• Log P: 2.1927567
• 摩尔折射率: 96.9985 cm^3
• 极化性: 35.94933 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -3.02
• 极化表面积: 85.15 Å^2
• 可自由旋转的化学键: 2