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

• ChemBase编号: 609943
• 分子式: C22H21N3O
• 平均质量: 343.42164
• 单一同位素质量: 343.16846231
• SMILES: C12(C(=O)Nc3c1cccc3)CN(c1nc3c(c(c1)C)cccc3)CCC2
• Canonical SMILES: Cc1cc(nc2c1cccc2)N1CCCC2(C1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C22H21N3O/c1-15-13-20(23-18-9-4-2-7-16(15)18)25-12-6-11-22(14-25)17-8-3-5-10-19(17)24-21(22)26/h2-5,7-10,13H,6,11-12,14H2,1H3,(H,24,26)
• InChIKey: NLPHWDXHQGZTAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 3.11
• LOG S: -4.36
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 2
• 质子供体: 1

JChem

• 摩尔折射率: 104.8058 cm^3
• 极化性: 40.258522 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 13.179168
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.665371
• LogD (pH = 7.4): 4.6638536
• Log P: 4.7267156