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

• ChemBase编号: 351062
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)CN1CCC2(C(=O)Nc3c2cccc3)CC1
• Canonical SMILES: O=c1[nH]c2ccccc2cc1CN1CCC2(CC1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C22H21N3O2/c26-20-16(13-15-5-1-3-7-18(15)23-20)14-25-11-9-22(10-12-25)17-6-2-4-8-19(17)24-21(22)27/h1-8,13H,9-12,14H2,(H,23,26)(H,24,27)
• InChIKey: USSUXUSMJZBOQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-[(2-oxo-1H-quinolin-3-yl)methyl]-1H-spiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.066316
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3675515
• LogD (pH = 7.4): 1.3431846
• Log P: 2.6446533
• 摩尔折射率: 108.335 cm^3
• 极化性: 39.89928 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 2.9
• LOG S: -4.3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 2