6-{2-ethyl-3-oxo-2,9-diazaspiro[5.5]undecane-9-carbonyl}-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 473352
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CCC2(CN(C(=O)CC2)CC)CC1
• Canonical SMILES: CCN1CC2(CCC1=O)CCN(CC2)C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C18H26N4O4/c1-4-21-12-18(6-5-14(21)23)7-9-22(10-8-18)16(25)13-11-15(24)20(3)17(26)19(13)2/h11H,4-10,12H2,1-3H3
• InChIKey: ANTUVQORFNBRDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-ethyl-3-oxo-2,9-diazaspiro[5.5]undecane-9-carbonyl}-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-{2-ethyl-3-oxo-2,9-diazaspiro[5.5]undecane-9-carbonyl}-1,3-dimethylpyrimidine-2,4-dione
• 别名: 6-[(2-ethyl-3-oxo-2,9-diazaspiro[5.5]undec-9-yl)carbonyl]-1,3-dimethylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8985521
• LogD (pH = 7.4): -0.8985516
• Log P: -0.8985516
• 摩尔折射率: 96.5943 cm^3
• 极化性: 36.378063 Å^3
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.23
• LOG S: -3.35
• 极化表面积: 84.62 Å^2
• 可自由旋转的化学键: 2