7-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase编号: 390322
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: C12(C(=O)NC(=O)C1)CN(Cc1cnc(nc1)c1ccc(cc1)OC)CC2
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)CN1CCC2(C1)CC(=O)NC2=O
• InChI: InChI=1S/C19H20N4O3/c1-26-15-4-2-14(3-5-15)17-20-9-13(10-21-17)11-23-7-6-19(12-23)8-16(24)22-18(19)25/h2-5,9-10H,6-8,11-12H2,1H3,(H,22,24,25)
• InChIKey: YFVQRMCJDAZWDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC传统名: 7-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.4]nonane-1,3-dione
• 别名: 7-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.4]nonane-1,3-dione

理论计算性质

JChem

• Acid pKa: 10.156607
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0775483
• LogD (pH = 7.4): -0.35790423
• Log P: 0.8014021
• 摩尔折射率: 106.278 cm^3
• 极化性: 37.41413 Å^3
• 极化表面积: 84.42 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: 6
• 质子供体: 1
• Log P: 1.26
• LOG S: -3.3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 4