1-(3-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecan-8-yl}-3-oxopropyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 386806
• 分子式: C16H22N4O5
• 平均质量: 350.36968
• 单一同位素质量: 350.15901982
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CCC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: O=c1ccn(c(=O)[nH]1)CCC(=O)N1CCCC2(CC1)CN(C(=O)O2)C
• InChI: InChI=1S/C16H22N4O5/c1-18-11-16(25-15(18)24)5-2-7-19(10-6-16)13(22)4-9-20-8-3-12(21)17-14(20)23/h3,8H,2,4-7,9-11H2,1H3,(H,17,21,23)
• InChIKey: IZKISTAODIEEBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecan-8-yl}-3-oxopropyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-(3-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecan-8-yl}-3-oxopropyl)-3H-pyrimidine-2,4-dione
• 别名: 1-[3-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undec-8-yl)-3-oxopropyl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.762032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.133635
• LogD (pH = 7.4): -1.1354727
• Log P: -1.1336113
• 摩尔折射率: 87.1767 cm^3
• 极化性: 33.468872 Å^3
• 极化表面积: 99.26 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: 1
• Log P: -1.04
• LOG S: -2.18
• 极化表面积: 104.71 Å^2
• 可自由旋转的化学键: 3