4-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 569714
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c1(C(=O)N2CCC3(CC2)OCCCC3O)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: OC1CCCOC21CCN(CC2)C(=O)c1c[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C19H22N2O4/c22-16-6-3-11-25-19(16)7-9-21(10-8-19)18(24)15-12-20-17(23)14-5-2-1-4-13(14)15/h1-2,4-5,12,16,22H,3,6-11H2,(H,20,23)
• InChIKey: HOHYWHHRDYONRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 4-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-2H-isoquinolin-1-one
• 别名: 4-[(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)carbonyl]isoquinolin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 11.580969
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.11614276
• LogD (pH = 7.4): 0.116118394
• Log P: 0.116143785
• 摩尔折射率: 92.9192 cm^3
• 极化性: 35.44709 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.42
• LOG S: -2.06
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 1