1-(4-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl}phenyl)imidazolidine-2,4-dione

• ChemBase编号: 536928
• 分子式: C17H18N4O5
• 平均质量: 358.34862
• 单一同位素质量: 358.1277197
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2CC3(OC(=O)N(C3)C)CC2)cc1
• Canonical SMILES: O=C1CN(C(=O)N1)c1ccc(cc1)C(=O)N1CCC2(C1)CN(C(=O)O2)C
• InChI: InChI=1S/C17H18N4O5/c1-19-9-17(26-16(19)25)6-7-20(10-17)14(23)11-2-4-12(5-3-11)21-8-13(22)18-15(21)24/h2-5H,6-10H2,1H3,(H,18,22,24)
• InChIKey: KNDSJVROAQUTHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl}phenyl)imidazolidine-2,4-dione
• IUPAC传统名: 1-(4-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl}phenyl)imidazolidine-2,4-dione
• 别名: 1-{4-[(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]non-7-yl)carbonyl]phenyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.064493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.70543504
• LogD (pH = 7.4): -0.71451384
• Log P: -0.7053179
• 摩尔折射率: 88.9933 cm^3
• 极化性: 33.862232 Å^3
• 极化表面积: 99.26 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: 5
• 质子供体: 1
• Log P: -1.66
• LOG S: -1.71
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 2