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

• ChemBase编号: 611984
• 分子式: C15H23N3O4
• 平均质量: 309.36082
• 单一同位素质量: 309.16885623
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CCNC1CC2(OCC1)CCOCC2
• Canonical SMILES: O=c1[nH]c(=O)[nH]cc1CCNC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C15H23N3O4/c19-13-11(10-17-14(20)18-13)1-5-16-12-2-6-22-15(9-12)3-7-21-8-4-15/h10,12,16H,1-9H2,(H2,17,18,19,20)
• InChIKey: CUBRTULOAINBLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.664573
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.502308
• LogD (pH = 7.4): -3.8526082
• Log P: -1.9483509
• 摩尔折射率: 80.1288 cm^3
• 极化性: 31.32441 Å^3
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.13
• LOG S: -2.91
• 极化表面积: 96.21 Å^2
• 可自由旋转的化学键: 4