1-(3-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-3-oxopropyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 331547
• 分子式: C16H23N3O5
• 平均质量: 337.37092
• 单一同位素质量: 337.16377085
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: O=C(N1CCC2(CC1)OCCCC2O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C16H23N3O5/c20-12-2-1-11-24-16(12)5-9-18(10-6-16)14(22)4-8-19-7-3-13(21)17-15(19)23/h3,7,12,20H,1-2,4-6,8-11H2,(H,17,21,23)
• InChIKey: GJSHJNYIMWMVOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-3-oxopropyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-(3-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-3-oxopropyl)-3H-pyrimidine-2,4-dione
• 别名: 1-[3-(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)-3-oxopropyl]-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.762005
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6158156
• LogD (pH = 7.4): -1.6176535
• Log P: -1.615792
• 摩尔折射率: 85.1342 cm^3
• 极化性: 32.843136 Å^3
• 极化表面积: 99.18 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: 2
• Log P: -1.2
• LOG S: -1.95
• 极化表面积: 104.63 Å^2
• 可自由旋转的化学键: 3