1-{2-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione

• ChemBase编号: 735137
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: N1(C(=O)NC(=O)C1(C)C)CC(=O)N1CC2(C(=O)N(CC3CC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CC1)CN1C(=O)NC(=O)C1(C)C
• InChI: InChI=1S/C19H28N4O4/c1-18(2)15(25)20-17(27)23(18)11-14(24)22-9-7-19(12-22)6-3-8-21(16(19)26)10-13-4-5-13/h13H,3-12H2,1-2H3,(H,20,25,27)
• InChIKey: VRYZMOSHFBQAHO-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}-5,5-dimethylimidazolidine-2,4-dione
• IUPAC传统名: 1-{2-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione
• 别名: 1-{2-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.144607
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.37414616
• LogD (pH = 7.4): -0.37490746
• Log P: -0.37413514
• 摩尔折射率: 97.4051 cm^3
• 极化性: 37.74299 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: 0.49
• LOG S: -2.36
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 4