3-{2-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 399966
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CC2(C(=O)N(CC3CC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CC1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C17H24N4O4/c22-13-8-18-16(25)21(13)10-14(23)20-7-5-17(11-20)4-1-6-19(15(17)24)9-12-2-3-12/h12H,1-11H2,(H,18,25)
• InChIKey: OKMLLRQKLTVSCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{2-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 3-{2-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]-2-oxoethyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.906332
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3756667
• LogD (pH = 7.4): -1.3756787
• Log P: -1.3756653
• 摩尔折射率: 88.1979 cm^3
• 极化性: 34.089348 Å^3
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.67
• LOG S: -2.48
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 4