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

• ChemBase编号: 704327
• 分子式: C18H28N4O5
• 平均质量: 380.43872
• 单一同位素质量: 380.20597002
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CCC2(OC(=O)N(C2)CCCCCC)CC1
• Canonical SMILES: CCCCCCN1CC2(OC1=O)CCN(CC2)C(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C18H28N4O5/c1-2-3-4-5-8-21-13-18(27-17(21)26)6-9-20(10-7-18)15(24)12-22-14(23)11-19-16(22)25/h2-13H2,1H3,(H,19,25)
• InChIKey: FBZWUWYOTVMYDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.994267
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.26988
• LogD (pH = 7.4): -0.2698908
• Log P: -0.26987985
• 摩尔折射率: 95.9851 cm^3
• 极化性: 37.36611 Å^3
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -3.05
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 7