6-{7-ethyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 614940
• 分子式: C15H20N4O4
• 平均质量: 320.3437
• 单一同位素质量: 320.14845514
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CC2(C(=O)N(CCC2)CC)CC1
• Canonical SMILES: CCN1CCCC2(C1=O)CCN(C2)C(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C15H20N4O4/c1-2-18-6-3-4-15(13(18)22)5-7-19(9-15)12(21)10-8-11(20)17-14(23)16-10/h8H,2-7,9H2,1H3,(H2,16,17,20,23)
• InChIKey: BMKOGASDHJJLPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{7-ethyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-{7-ethyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-[(7-ethyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)carbonyl]-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 8.813795
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2787473
• LogD (pH = 7.4): -1.2947816
• Log P: -1.278538
• 摩尔折射率: 82.2517 cm^3
• 极化性: 30.898651 Å^3
• 极化表面积: 98.82 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: 2
• Log P: -1.0
• LOG S: -1.99
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 2