7-(oxan-4-yl)-2-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 772291
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: C12(C(=O)N(C3CCOCC3)CCC2)CN(C(=O)Cn2c(=O)nccc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C1CCOCC1)Cn1cccnc1=O
• InChI: InChI=1S/C19H26N4O4/c24-16(13-21-8-2-7-20-18(21)26)22-10-6-19(14-22)5-1-9-23(17(19)25)15-3-11-27-12-4-15/h2,7-8,15H,1,3-6,9-14H2
• InChIKey: SZRYWRQQIPZQRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(oxan-4-yl)-2-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(oxan-4-yl)-2-[2-(2-oxopyrimidin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(2-oxopyrimidin-1(2H)-yl)acetyl]-7-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 16.227009
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3912444
• LogD (pH = 7.4): -1.3912424
• Log P: -1.3912424
• 摩尔折射率: 98.7641 cm^3
• 极化性: 37.695507 Å^3
• 极化表面积: 82.52 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: 0
• Log P: -0.85
• LOG S: -2.51
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 3