2-(3-methoxypropyl)-9-(6-oxo-1,6-dihydropyrimidine-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 756874
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCCOC)CC2)c(=O)[nH]cnc1
• Canonical SMILES: COCCCN1CC2(CCN(CC2)C(=O)c2cnc[nH]c2=O)CCC1=O
• InChI: InChI=1S/C18H26N4O4/c1-26-10-2-7-22-12-18(4-3-15(22)23)5-8-21(9-6-18)17(25)14-11-19-13-20-16(14)24/h11,13H,2-10,12H2,1H3,(H,19,20,24)
• InChIKey: DGFIOGQWQZARBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropyl)-9-(6-oxo-1,6-dihydropyrimidine-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-methoxypropyl)-9-(4-oxo-3H-pyrimidine-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-methoxypropyl)-9-[(6-oxo-1,6-dihydropyrimidin-5-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.1535015
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4326946
• LogD (pH = 7.4): -1.439324
• Log P: -1.4326025
• 摩尔折射率: 95.6201 cm^3
• 极化性: 36.579266 Å^3
• 极化表面积: 91.31 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: 5
• 质子供体: 1
• Log P: -1.85
• LOG S: -1.57
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 5