1-{3-oxo-3-[3-oxo-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-9-yl]propyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 365147
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CCC2(CN(C(=O)CC2)CC=C)CC1
• Canonical SMILES: C=CCN1CC2(CCN(CC2)C(=O)CCn2ccc(=O)[nH]c2=O)CCC1=O
• InChI: InChI=1S/C19H26N4O4/c1-2-9-23-14-19(6-3-16(23)25)7-12-21(13-8-19)17(26)5-11-22-10-4-15(24)20-18(22)27/h2,4,10H,1,3,5-9,11-14H2,(H,20,24,27)
• InChIKey: FFOGLJDZOSQUMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-oxo-3-[3-oxo-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-9-yl]propyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{3-oxo-3-[3-oxo-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-9-yl]propyl}-3H-pyrimidine-2,4-dione
• 别名: 1-[3-(2-allyl-3-oxo-2,9-diazaspiro[5.5]undec-9-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): -0.66044
• LogD (pH = 7.4): -0.6622775
• Log P: -0.6604162
• 摩尔折射率: 99.5904 cm^3
• 极化性: 37.959927 Å^3
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.35
• LOG S: -2.94
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 5