8-(4-hydroxy-6-oxo-1-phenyl-1,6-dihydropyridazine-3-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 428145
• 分子式: C19H20N4O5
• 平均质量: 384.3859
• 单一同位素质量: 384.14336976
• SMILES: c1(nn(c(=O)cc1O)c1ccccc1)C(=O)N1CCC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: CN1CC2(OC1=O)CCN(CC2)C(=O)c1nn(c(=O)cc1O)c1ccccc1
• InChI: InChI=1S/C19H20N4O5/c1-21-12-19(28-18(21)27)7-9-22(10-8-19)17(26)16-14(24)11-15(25)23(20-16)13-5-3-2-4-6-13/h2-6,11,24H,7-10,12H2,1H3
• InChIKey: MZYHLFFMMJBPRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-hydroxy-6-oxo-1-phenyl-1,6-dihydropyridazine-3-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(4-hydroxy-6-oxo-1-phenylpyridazine-3-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(4-hydroxy-6-oxo-1-phenyl-1,6-dihydropyridazin-3-yl)carbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 5.2912464
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.14550327
• LogD (pH = 7.4): -1.5328149
• Log P: 0.5631516
• 摩尔折射率: 99.7561 cm^3
• 极化性: 37.593094 Å^3
• 极化表面积: 102.75 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: 6
• 质子供体: 1
• Log P: -0.08
• LOG S: -3.24
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 2