5-(2-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 375347
• 分子式: C14H18N4O5
• 平均质量: 322.31652
• 单一同位素质量: 322.1277197
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: O=C(N1CCCC2(C1)OC(=O)N(C2)C)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C14H18N4O5/c1-17-7-14(23-13(17)22)3-2-4-18(8-14)10(19)5-9-6-15-12(21)16-11(9)20/h6H,2-5,7-8H2,1H3,(H2,15,16,20,21)
• InChIKey: CRVIFAULODORJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(2-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-yl}-2-oxoethyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-[2-(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]dec-7-yl)-2-oxoethyl]-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.673493
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6123947
• LogD (pH = 7.4): -1.6146469
• Log P: -1.6123658
• 摩尔折射率: 77.2541 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: -0.55
• LOG S: -2.39
• 极化表面积: 115.57 Å^2
• 可自由旋转的化学键: 2