7-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase编号: 775276
• 分子式: C17H18N2O5
• 平均质量: 330.33522
• 单一同位素质量: 330.12157169
• SMILES: C12(C(=O)NC(=O)C1)CN(C(=O)c1cc3c(cc1C)OCCO3)CC2
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)c1cc2OCCOc2cc1C
• InChI: InChI=1S/C17H18N2O5/c1-10-6-12-13(24-5-4-23-12)7-11(10)15(21)19-3-2-17(9-19)8-14(20)18-16(17)22/h6-7H,2-5,8-9H2,1H3,(H,18,20,22)
• InChIKey: XWJLURGEKFACOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC传统名: 7-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• 别名: 7-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

理论计算性质

JChem

• Acid pKa: 10.110259
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.16758348
• LogD (pH = 7.4): 0.16675837
• Log P: 0.16759421
• 摩尔折射率: 84.0671 cm^3
• 极化性: 32.05701 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.01
• LOG S: -1.95
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 1