5-[8-(2-methoxyethyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 648623
• 分子式: C17H24N4O5
• 平均质量: 364.39626
• 单一同位素质量: 364.17466989
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N1CC2(CN(C(=O)CC2)CCOC)CCC1
• Canonical SMILES: COCCN1CC2(CCCN(C2)C(=O)c2c[nH]c(=O)[nH]c2=O)CCC1=O
• InChI: InChI=1S/C17H24N4O5/c1-26-8-7-20-10-17(5-3-13(20)22)4-2-6-21(11-17)15(24)12-9-18-16(25)19-14(12)23/h9H,2-8,10-11H2,1H3,(H2,18,19,23,25)
• InChIKey: NFEFBCNQIAZXGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[8-(2-methoxyethyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[8-(2-methoxyethyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{[8-(2-methoxyethyl)-9-oxo-2,8-diazaspiro[5.5]undec-2-yl]carbonyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 8.973786
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6343077
• LogD (pH = 7.4): -1.6454668
• Log P: -1.6341631
• 摩尔折射率: 91.7108 cm^3
• 极化性: 35.291595 Å^3
• 极化表面积: 108.05 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: 5
• 质子供体: 2
• Log P: -1.26
• LOG S: -2.09
• 极化表面积: 115.57 Å^2
• 可自由旋转的化学键: 4