{3-methyl-1-[3-(3-methylbutyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl}urea

• ChemBase编号: 773640
• 分子式: C18H32N4O4
• 平均质量: 368.47108
• 单一同位素质量: 368.24235552
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C(NC(=O)N)C(C)C)CC2)CCC(C)C
• Canonical SMILES: CC(CCN1CC2(OC1=O)CCN(CC2)C(=O)C(C(C)C)NC(=O)N)C
• InChI: InChI=1S/C18H32N4O4/c1-12(2)5-8-22-11-18(26-17(22)25)6-9-21(10-7-18)15(23)14(13(3)4)20-16(19)24/h12-14H,5-11H2,1-4H3,(H3,19,20,24)
• InChIKey: MMYFYZCEIJKUJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-methyl-1-[3-(3-methylbutyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl}urea
• IUPAC传统名: 3-methyl-1-[3-(3-methylbutyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-1-oxobutan-2-ylurea
• 别名: N-(2-methyl-1-{[3-(3-methylbutyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl]carbonyl}propyl)urea

理论计算性质

JChem

• Acid pKa: 14.750655
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.670648
• LogD (pH = 7.4): 0.670648
• Log P: 0.670648
• 摩尔折射率: 96.9177 cm^3
• 极化性: 37.94947 Å^3
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.45
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 6