7-(7-chloro-4-hydroxyquinoline-3-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 853590
• 分子式: C17H16ClN3O4
• 平均质量: 361.77964
• 单一同位素质量: 361.08293369
• SMILES: c1(C(=O)N2CC3(OC(=O)NC3)CCC2)c(c2c(nc1)cc(cc2)Cl)O
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)c1cnc2c(c1O)ccc(c2)Cl
• InChI: InChI=1S/C17H16ClN3O4/c18-10-2-3-11-13(6-10)19-7-12(14(11)22)15(23)21-5-1-4-17(9-21)8-20-16(24)25-17/h2-3,6-7H,1,4-5,8-9H2,(H,19,22)(H,20,24)
• InChIKey: ORCCCQRQNWHVBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(7-chloro-4-hydroxyquinoline-3-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-(7-chloro-4-hydroxyquinoline-3-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[(7-chloro-4-hydroxy-3-quinolinyl)carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 8.882235
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2381394
• LogD (pH = 7.4): 2.2245576
• Log P: 2.2383344
• 摩尔折射率: 89.7858 cm^3
• 极化性: 35.651333 Å^3
• 极化表面积: 91.76 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: 5
• 质子供体: 2
• Log P: 2.99
• LOG S: -4.39
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 1