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

• ChemBase编号: 401267
• 分子式: C17H26N4O5
• 平均质量: 366.41214
• 单一同位素质量: 366.19031995
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CCC2(OC(=O)N(C2)CCC(C)C)CC1
• Canonical SMILES: CC(CCN1CC2(OC1=O)CCN(CC2)C(=O)CN1C(=O)CNC1=O)C
• InChI: InChI=1S/C17H26N4O5/c1-12(2)3-6-20-11-17(26-16(20)25)4-7-19(8-5-17)14(23)10-21-13(22)9-18-15(21)24/h12H,3-11H2,1-2H3,(H,18,24)
• InChIKey: PBRBBGNBLVOYHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(3-methylbutyl)-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-(3-methylbutyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 3-{2-[3-(3-methylbutyl)-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): -0.87199825
• LogD (pH = 7.4): -0.87200904
• Log P: -0.8719981
• 摩尔折射率: 91.3317 cm^3
• 极化性: 35.542038 Å^3
• 极化表面积: 99.26 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: 5
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.34
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 5