1-{2-[2-(3-methoxypropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 776248
• 分子式: C18H26N4O5
• 平均质量: 378.42284
• 单一同位素质量: 378.19031995
• SMILES: n1(CC(=O)N2CCC3(CN(C(=O)C3)CCCOC)CC2)[nH]c(=O)ccc1=O
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)C(=O)Cn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C18H26N4O5/c1-27-10-2-7-21-13-18(11-16(21)25)5-8-20(9-6-18)17(26)12-22-15(24)4-3-14(23)19-22/h3-4H,2,5-13H2,1H3,(H,19,23)
• InChIKey: FRLBWEZKXBJBON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(3-methoxypropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 1-{2-[2-(3-methoxypropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl}-2H-pyridazine-3,6-dione
• 别名: 1-{2-[2-(3-methoxypropyl)-3-oxo-2,8-diazaspiro[4.5]dec-8-yl]-2-oxoethyl}-1,2-dihydro-3,6-pyridazinedione

理论计算性质

JChem

• Acid pKa: 10.370491
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4189384
• LogD (pH = 7.4): -2.4193444
• Log P: -2.418933
• 摩尔折射率: 97.7183 cm^3
• 极化性: 37.116245 Å^3
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.3
• LOG S: -2.16
• 极化表面积: 104.71 Å^2
• 可自由旋转的化学键: 6