7-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 865566
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: n1n(c(=O)ccc1c1ccccc1)CCN1C(=O)CCC2(C1)COCC2
• Canonical SMILES: O=C1CCC2(CN1CCn1nc(ccc1=O)c1ccccc1)COCC2
• InChI: InChI=1S/C20H23N3O3/c24-18-8-9-20(10-13-26-15-20)14-22(18)11-12-23-19(25)7-6-17(21-23)16-4-2-1-3-5-16/h1-7H,8-15H2
• InChIKey: DSVBIEQWJOZLOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-[2-(6-oxo-3-phenylpyridazin-1(6H)-yl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.132465
• LogD (pH = 7.4): 1.1324652
• Log P: 1.1324652
• 摩尔折射率: 99.0507 cm^3
• 极化性: 37.516804 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.66
• LOG S: -3.45
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4