2-oxo-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]-1-oxaspiro[4.4]nonane-4-carboxamide

• ChemBase编号: 395373
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: n1n(c(=O)ccc1c1ccccc1)CCNC(=O)C1C2(OC(=O)C1)CCCC2
• Canonical SMILES: O=C(C1CC(=O)OC21CCCC2)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C21H23N3O4/c25-18-9-8-17(15-6-2-1-3-7-15)23-24(18)13-12-22-20(27)16-14-19(26)28-21(16)10-4-5-11-21/h1-3,6-9,16H,4-5,10-14H2,(H,22,27)
• InChIKey: VQUZTXMZZAMLDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]-1-oxaspiro[4.4]nonane-4-carboxamide
• IUPAC传统名: 2-oxo-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]-1-oxaspiro[4.4]nonane-4-carboxamide
• 别名: 2-oxo-N-[2-(6-oxo-3-phenylpyridazin-1(6H)-yl)ethyl]-1-oxaspiro[4.4]nonane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.3315525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6354408
• LogD (pH = 7.4): 1.635441
• Log P: 1.6354411
• 摩尔折射率: 103.0468 cm^3
• 极化性: 39.452114 Å^3
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.16
• LOG S: -3.43
• 极化表面积: 90.29 Å^2
• 可自由旋转的化学键: 5