5-[({1,9-dioxaspiro[5.5]undecan-4-yl}amino)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 748605
• 分子式: C14H21N3O4
• 平均质量: 295.33424
• 单一同位素质量: 295.15320617
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CNC1CC2(OCC1)CCOCC2
• Canonical SMILES: O=c1[nH]c(=O)[nH]cc1CNC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C14H21N3O4/c18-12-10(9-16-13(19)17-12)8-15-11-1-4-21-14(7-11)2-5-20-6-3-14/h9,11,15H,1-8H2,(H2,16,17,18,19)
• InChIKey: XBRVSHZCPJZREW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({1,9-dioxaspiro[5.5]undecan-4-yl}amino)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-({1,9-dioxaspiro[5.5]undecan-4-ylamino}methyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-[(1,9-dioxaspiro[5.5]undec-4-ylamino)methyl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.813229
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.66502
• LogD (pH = 7.4): -3.306966
• Log P: -2.039793
• 摩尔折射率: 75.3738 cm^3
• 极化性: 29.495234 Å^3
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.28
• LOG S: -2.39
• 极化表面积: 96.21 Å^2
• 可自由旋转的化学键: 3