3-(2-ethylbutyl)-8-(1-methyl-2-oxoimidazolidine-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 548394
• 分子式: C18H30N4O4
• 平均质量: 366.4552
• 单一同位素质量: 366.22670546
• SMILES: C1(NC(=O)N(C1)C)C(=O)N1CCC2(OC(=O)N(C2)CC(CC)CC)CC1
• Canonical SMILES: CCC(CN1CC2(OC1=O)CCN(CC2)C(=O)C1NC(=O)N(C1)C)CC
• InChI: InChI=1S/C18H30N4O4/c1-4-13(5-2)10-22-12-18(26-17(22)25)6-8-21(9-7-18)15(23)14-11-20(3)16(24)19-14/h13-14H,4-12H2,1-3H3,(H,19,24)
• InChIKey: MVUMLTBZGNUKDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethylbutyl)-8-(1-methyl-2-oxoimidazolidine-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-(2-ethylbutyl)-8-(1-methyl-2-oxoimidazolidine-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(2-ethylbutyl)-8-[(1-methyl-2-oxoimidazolidin-4-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 13.258052
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.22469437
• LogD (pH = 7.4): 0.22469385
• Log P: 0.22469439
• 摩尔折射率: 95.5219 cm^3
• 极化性: 37.23549 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: 1.85
• LOG S: -3.45
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5