4-(2-{3-oxa-9-azaspiro[5.5]undecan-9-yl}-2-oxoethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 367310
• 分子式: C15H21N3O4
• 平均质量: 307.34494
• 单一同位素质量: 307.15320617
• SMILES: c1(c(=O)[nH][nH]c(=O)c1)CC(=O)N1CCC2(CC1)CCOCC2
• Canonical SMILES: O=C(N1CCC2(CC1)CCOCC2)Cc1cc(=O)[nH][nH]c1=O
• InChI: InChI=1S/C15H21N3O4/c19-12-9-11(14(21)17-16-12)10-13(20)18-5-1-15(2-6-18)3-7-22-8-4-15/h9H,1-8,10H2,(H,16,19)(H,17,21)
• InChIKey: SVZQNPGCYFXYGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{3-oxa-9-azaspiro[5.5]undecan-9-yl}-2-oxoethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 4-(2-{3-oxa-9-azaspiro[5.5]undecan-9-yl}-2-oxoethyl)-1,2-dihydropyridazine-3,6-dione
• 别名: 4-[2-(3-oxa-9-azaspiro[5.5]undec-9-yl)-2-oxoethyl]-1,2-dihydropyridazine-3,6-dione

理论计算性质

JChem

• Acid pKa: 10.269044
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4387643
• LogD (pH = 7.4): -1.4392774
• Log P: -1.4387577
• 摩尔折射率: 79.6055 cm^3
• 极化性: 30.344244 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.18
• LOG S: -2.6
• 极化表面积: 95.26 Å^2
• 可自由旋转的化学键: 2