1-{2-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 552765
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: C1(=O)NC(=O)CN1CC(=O)N1CC2(C(=O)N(CC3CC3)CCC2)CC1
• Canonical SMILES: O=C1NC(=O)N(C1)CC(=O)N1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C17H24N4O4/c22-13-9-21(16(25)18-13)10-14(23)20-7-5-17(11-20)4-1-6-19(15(17)24)8-12-2-3-12/h12H,1-11H2,(H,18,22,25)
• InChIKey: HTZQZEGZZVVKPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 1-{2-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 1-{2-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]-2-oxoethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.617745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3756993
• LogD (pH = 7.4): -1.3782579
• 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: -0.54
• LOG S: -2.59
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 4