4-(2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-oxoethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 752338
• 分子式: C15H21N3O5
• 平均质量: 323.34434
• 单一同位素质量: 323.14812079
• SMILES: c1(c(=O)[nH][nH]c(=O)c1)CC(=O)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: O=C(N1CCC2(CC1)OCCCC2O)Cc1cc(=O)[nH][nH]c1=O
• InChI: InChI=1S/C15H21N3O5/c19-11-2-1-7-23-15(11)3-5-18(6-4-15)13(21)9-10-8-12(20)16-17-14(10)22/h8,11,19H,1-7,9H2,(H,16,20)(H,17,22)
• InChIKey: BQEDQOZAXAMRAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-oxoethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 4-(2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-oxoethyl)-1,2-dihydropyridazine-3,6-dione
• 别名: 4-[2-(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)-2-oxoethyl]-1,2-dihydro-3,6-pyridazinedione

理论计算性质

JChem

• Acid pKa: 10.046574
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.3932674
• LogD (pH = 7.4): -2.3941236
• Log P: -2.3932564
• 摩尔折射率: 80.7591 cm^3
• 极化性: 31.019918 Å^3
• 极化表面积: 107.97 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: 5
• 质子供体: 3
• Log P: -0.58
• LOG S: -2.37
• 极化表面积: 115.49 Å^2
• 可自由旋转的化学键: 2