6-{2-oxa-7-azaspiro[4.5]decan-7-ylmethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 447626
• 分子式: C13H19N3O3
• 平均质量: 265.30826
• 单一同位素质量: 265.14264148
• SMILES: [nH]1c(=O)[nH]c(cc1=O)CN1CC2(COCC2)CCC1
• Canonical SMILES: O=c1cc(CN2CCCC3(C2)CCOC3)[nH]c(=O)[nH]1
• InChI: InChI=1S/C13H19N3O3/c17-11-6-10(14-12(18)15-11)7-16-4-1-2-13(8-16)3-5-19-9-13/h6H,1-5,7-9H2,(H2,14,15,17,18)
• InChIKey: VLHSPEXSTZSJCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-oxa-7-azaspiro[4.5]decan-7-ylmethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-{2-oxa-7-azaspiro[4.5]decan-7-ylmethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-(2-oxa-7-azaspiro[4.5]dec-7-ylmethyl)pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.698443
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8939579
• LogD (pH = 7.4): -1.1441749
• Log P: -0.62544096
• 摩尔折射率: 70.8649 cm^3
• 极化性: 26.932627 Å^3
• 极化表面积: 70.67 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: 1.3
• LOG S: -2.65
• 极化表面积: 78.19 Å^2
• 可自由旋转的化学键: 2