4-hydroxy-2-{2-oxo-1,2-dihydrospiro[indole-3,3'-piperidine]-1'-ylmethyl}quinoline-6-carboxamide

• ChemBase编号: 584662
• 分子式: C23H22N4O3
• 平均质量: 402.44578
• 单一同位素质量: 402.16919058
• SMILES: C12(C(=O)Nc3c1cccc3)CN(Cc1nc3c(cc(C(=O)N)cc3)c(c1)O)CCC2
• Canonical SMILES: O=C1Nc2c(C31CCCN(C3)Cc1cc(O)c3c(n1)ccc(c3)C(=O)N)cccc2
• InChI: InChI=1S/C23H22N4O3/c24-21(29)14-6-7-18-16(10-14)20(28)11-15(25-18)12-27-9-3-8-23(13-27)17-4-1-2-5-19(17)26-22(23)30/h1-2,4-7,10-11H,3,8-9,12-13H2,(H2,24,29)(H,25,28)(H,26,30)
• InChIKey: HGTUHCPEBNRZCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-{2-oxo-1,2-dihydrospiro[indole-3,3'-piperidine]-1'-ylmethyl}quinoline-6-carboxamide
• IUPAC传统名: 4-hydroxy-2-{2-oxo-1H-spiro[indole-3,3'-piperidine]-1'-ylmethyl}quinoline-6-carboxamide
• 别名: 4-hydroxy-2-[(2-oxo-1,2-dihydro-1'H-spiro[indole-3,3'-piperidin]-1'-yl)methyl]quinoline-6-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 108.55 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 3
• Log P: 2.24
• LOG S: -4.05

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.737961
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.17100161
• LogD (pH = 7.4): 1.5121315
• Log P: 2.0807366
• 摩尔折射率: 114.1023 cm^3
• 极化性: 44.120537 Å^3
• 极化表面积: 108.55 Å^2