7-[(8-chloro-4-hydroxyquinolin-2-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 577531
• 分子式: C17H18ClN3O3
• 平均质量: 347.79612
• 单一同位素质量: 347.10366913
• SMILES: C1(=O)N(CC2(O1)CN(Cc1nc3c(c(c1)O)cccc3Cl)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)Cc1cc(O)c2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C17H18ClN3O3/c1-20-9-17(24-16(20)23)5-6-21(10-17)8-11-7-14(22)12-3-2-4-13(18)15(12)19-11/h2-4,7H,5-6,8-10H2,1H3,(H,19,22)
• InChIKey: QMUJZJWPYGPJMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(8-chloro-4-hydroxyquinolin-2-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-[(8-chloro-4-hydroxyquinolin-2-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-[(8-chloro-4-hydroxyquinolin-2-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• Acid pKa: 9.903009
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1737534
• LogD (pH = 7.4): 1.9844216
• Log P: 2.019524
• 摩尔折射率: 89.1866 cm^3
• 极化性: 36.145206 Å^3
• 极化表面积: 65.9 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: 1
• Log P: 2.07
• LOG S: -2.5
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 2