1'-[(7-hydroxyquinolin-3-yl)methyl]-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 338880
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(Cc1cc3c(nc1)cc(cc3)O)CC2
• Canonical SMILES: Oc1ccc2c(c1)ncc(c2)CN1CCC2(CC1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C23H23N3O2/c1-25-21-5-3-2-4-19(21)23(22(25)28)8-10-26(11-9-23)15-16-12-17-6-7-18(27)13-20(17)24-14-16/h2-7,12-14,27H,8-11,15H2,1H3
• InChIKey: ZHNCUNLMRXIIHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(7-hydroxyquinolin-3-yl)methyl]-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-[(7-hydroxyquinolin-3-yl)methyl]-1-methylspiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-[(7-hydroxyquinolin-3-yl)methyl]-1-methylspiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.0438385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12637724
• LogD (pH = 7.4): 1.5773112
• Log P: 2.2755697
• 摩尔折射率: 108.816 cm^3
• 极化性: 43.155117 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -3.73
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2