5-{3-[3-(3-methylbutyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-3-oxopropyl}imidazolidine-2,4-dione

• ChemBase编号: 604932
• 分子式: C18H28N4O5
• 平均质量: 380.43872
• 单一同位素质量: 380.20597002
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N1CCC2(OC(=O)N(C2)CCC(C)C)CC1
• Canonical SMILES: CC(CCN1CC2(OC1=O)CCN(CC2)C(=O)CCC1NC(=O)NC1=O)C
• InChI: InChI=1S/C18H28N4O5/c1-12(2)5-8-22-11-18(27-17(22)26)6-9-21(10-7-18)14(23)4-3-13-15(24)20-16(25)19-13/h12-13H,3-11H2,1-2H3,(H2,19,20,24,25)
• InChIKey: UXFOBZWXUBXSSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[3-(3-methylbutyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-3-oxopropyl}imidazolidine-2,4-dione
• IUPAC传统名: 5-{3-[3-(3-methylbutyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-3-oxopropyl}imidazolidine-2,4-dione
• 别名: 5-{3-[3-(3-methylbutyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl]-3-oxopropyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.637449
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.35807538
• LogD (pH = 7.4): -0.36052185
• Log P: -0.35804394
• 摩尔折射率: 95.6347 cm^3
• 极化性: 37.36611 Å^3
• 极化表面积: 108.05 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: 5
• 质子供体: 2
• Log P: 0.55
• LOG S: -2.44
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 6