4-{2-[7-(oxan-4-yl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 556654
• 分子式: C19H26N4O5
• 平均质量: 390.43354
• 单一同位素质量: 390.19031995
• SMILES: C12(C(=O)N(C3CCOCC3)CCC2)CN(C(=O)Cc2c(=O)[nH][nH]c(=O)c2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C1CCOCC1)Cc1cc(=O)[nH][nH]c1=O
• InChI: InChI=1S/C19H26N4O5/c24-15-10-13(17(26)21-20-15)11-16(25)22-7-5-19(12-22)4-1-6-23(18(19)27)14-2-8-28-9-3-14/h10,14H,1-9,11-12H2,(H,20,24)(H,21,26)
• InChIKey: XTUDMWBONMLGLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[7-(oxan-4-yl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 4-{2-[7-(oxan-4-yl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoethyl}-1,2-dihydropyridazine-3,6-dione
• 别名: 4-{2-oxo-2-[6-oxo-7-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]dec-2-yl]ethyl}-1,2-dihydropyridazine-3,6-dione

理论计算性质

JChem

• Acid pKa: 10.097889
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1405902
• LogD (pH = 7.4): -2.141349
• Log P: -2.1405785
• 摩尔折射率: 99.9789 cm^3
• 极化性: 38.232494 Å^3
• 极化表面积: 108.05 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: 2
• Log P: -0.53
• LOG S: -2.9
• 极化表面积: 115.57 Å^2
• 可自由旋转的化学键: 3