3-(2-oxo-2-{6-oxo-7-propyl-2,7-diazaspiro[4.5]decan-2-yl}ethyl)imidazolidine-2,4-dione

• ChemBase编号: 549007
• 分子式: C16H24N4O4
• 平均质量: 336.38616
• 单一同位素质量: 336.17975527
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CC2(C(=O)N(CCC2)CCC)CC1
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)C(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C16H24N4O4/c1-2-6-18-7-3-4-16(14(18)23)5-8-19(11-16)13(22)10-20-12(21)9-17-15(20)24/h2-11H2,1H3,(H,17,24)
• InChIKey: FWHWKYALABKBFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-oxo-2-{6-oxo-7-propyl-2,7-diazaspiro[4.5]decan-2-yl}ethyl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(2-oxo-2-{6-oxo-7-propyl-2,7-diazaspiro[4.5]decan-2-yl}ethyl)imidazolidine-2,4-dione
• 别名: 3-[2-oxo-2-(6-oxo-7-propyl-2,7-diazaspiro[4.5]dec-2-yl)ethyl]imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.906332
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.276913
• LogD (pH = 7.4): -1.2769256
• Log P: -1.2769122
• 摩尔折射率: 85.5285 cm^3
• 极化性: 32.97312 Å^3
• 极化表面积: 90.03 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: 4
• 质子供体: 1
• Log P: -0.5
• LOG S: -2.54
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 4