7-[4-methyl-3-(1H-pyrrol-1-yl)benzoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase编号: 730554
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: C12(C(=O)NC(=O)C1)CN(C(=O)c1cc(n3cccc3)c(cc1)C)CC2
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)c1ccc(c(c1)n1cccc1)C
• InChI: InChI=1S/C19H19N3O3/c1-13-4-5-14(10-15(13)21-7-2-3-8-21)17(24)22-9-6-19(12-22)11-16(23)20-18(19)25/h2-5,7-8,10H,6,9,11-12H2,1H3,(H,20,23,25)
• InChIKey: RLRDQHHXTACRNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[4-methyl-3-(1H-pyrrol-1-yl)benzoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC传统名: 7-[4-methyl-3-(pyrrol-1-yl)benzoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• 别名: 7-[4-methyl-3-(1H-pyrrol-1-yl)benzoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

理论计算性质

JChem

• Acid pKa: 10.110259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6159697
• LogD (pH = 7.4): 1.6151445
• Log P: 1.6159803
• 摩尔折射率: 102.8621 cm^3
• 极化性: 35.62667 Å^3
• 极化表面积: 71.41 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: 3
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.52
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 2