1-(2-oxo-2-{2-oxo-1-oxa-3,8-diazaspiro[4.6]undecan-8-yl}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 821406
• 分子式: C14H18N4O5
• 平均质量: 322.31652
• 单一同位素质量: 322.1277197
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C14H18N4O5/c19-10-2-6-18(12(21)16-10)8-11(20)17-5-1-3-14(4-7-17)9-15-13(22)23-14/h2,6H,1,3-5,7-9H2,(H,15,22)(H,16,19,21)
• InChIKey: WPICHYKFLQCIGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-oxo-2-{2-oxo-1-oxa-3,8-diazaspiro[4.6]undecan-8-yl}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-(2-oxo-2-{2-oxo-1-oxa-3,8-diazaspiro[4.6]undecan-8-yl}ethyl)-3H-pyrimidine-2,4-dione
• 别名: 1-[2-oxo-2-(2-oxo-1-oxa-3,8-diazaspiro[4.6]undec-8-yl)ethyl]-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.746502
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5943245
• LogD (pH = 7.4): -1.596229
• Log P: -1.5943002
• 摩尔折射率: 77.5806 cm^3
• 极化性: 29.830288 Å^3
• 极化表面积: 108.05 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: 5
• 质子供体: 2
• Log P: -0.98
• LOG S: -2.02
• 极化表面积: 113.5 Å^2
• 可自由旋转的化学键: 2