1-{2-oxo-2-[3-oxo-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 411306
• 分子式: C20H28N4O5
• 平均质量: 404.46012
• 单一同位素质量: 404.20597002
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N1CCC2(CN(C(=O)CC2)CC2OCCC2)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C20H28N4O5/c25-16-4-8-23(19(28)21-16)13-18(27)22-9-6-20(7-10-22)5-3-17(26)24(14-20)12-15-2-1-11-29-15/h4,8,15H,1-3,5-7,9-14H2,(H,21,25,28)
• InChIKey: QAEBCWDBMAZYHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-oxo-2-[3-oxo-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{2-oxo-2-[3-oxo-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{2-oxo-2-[3-oxo-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undec-9-yl]ethyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.746826
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2101144
• LogD (pH = 7.4): -1.2120172
• Log P: -1.2100897
• 摩尔折射率: 103.983 cm^3
• 极化性: 40.05889 Å^3
• 极化表面积: 99.26 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: 1
• Log P: -1.17
• LOG S: -2.46
• 极化表面积: 104.71 Å^2
• 可自由旋转的化学键: 4