3,3-dimethyl-1-{2-oxo-2-[2-oxo-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]ethyl}urea

• ChemBase编号: 508609
• 分子式: C17H30N4O4
• 平均质量: 354.4445
• 单一同位素质量: 354.22670546
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CNC(=O)N(C)C)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)CNC(=O)N(C)C)C
• InChI: InChI=1S/C17H30N4O4/c1-5-6-13(2)21-12-17(25-16(21)24)7-9-20(10-8-17)14(22)11-18-15(23)19(3)4/h13H,5-12H2,1-4H3,(H,18,23)
• InChIKey: KFQGVQGINIRAMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-{2-oxo-2-[2-oxo-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]ethyl}urea
• IUPAC传统名: 3,3-dimethyl-1-{2-oxo-2-[2-oxo-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]ethyl}urea
• 别名: N,N-dimethyl-N'-{2-[3-(1-methylbutyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl]-2-oxoethyl}urea

理论计算性质

JChem

• Acid pKa: 14.642619
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.20870343
• LogD (pH = 7.4): -0.20870344
• Log P: -0.20870343
• 摩尔折射率: 93.0918 cm^3
• 极化性: 36.11923 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.18
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5