3-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-ylmethyl}-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 825172
• 分子式: C24H26N2O2
• 平均质量: 374.47544
• 单一同位素质量: 374.19942808
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1CCC2(c3c(CC2O)cccc3)CC1
• Canonical SMILES: O=c1c(CN2CCC3(CC2)C(O)Cc2c3cccc2)cc2c(n1C)cccc2
• InChI: InChI=1S/C24H26N2O2/c1-25-21-9-5-3-7-18(21)14-19(23(25)28)16-26-12-10-24(11-13-26)20-8-4-2-6-17(20)15-22(24)27/h2-9,14,22,27H,10-13,15-16H2,1H3
• InChIKey: SIEHAOXAWKLURN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-ylmethyl}-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-ylmethyl}-1-methylquinolin-2-one
• 别名: 3-[(2-hydroxy-2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl)methyl]-1-methyl-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 14.476717
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4544418
• LogD (pH = 7.4): 1.1954124
• Log P: 2.674855
• 摩尔折射率: 112.2689 cm^3
• 极化性: 42.86004 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.71
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 2