1'-(isoquinoline-5-carbonyl)-1-methyl-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase编号: 768927
• 分子式: C23H21N3O2
• 平均质量: 371.43174
• 单一同位素质量: 371.16337693
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(C(=O)c1c3c(cncc3)ccc1)CCC2
• Canonical SMILES: O=C1N(C)c2c(C31CCCN(C3)C(=O)c1cccc3c1ccnc3)cccc2
• InChI: InChI=1S/C23H21N3O2/c1-25-20-9-3-2-8-19(20)23(22(25)28)11-5-13-26(15-23)21(27)18-7-4-6-16-14-24-12-10-17(16)18/h2-4,6-10,12,14H,5,11,13,15H2,1H3
• InChIKey: HYQLDGHTKDKDTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(isoquinoline-5-carbonyl)-1-methyl-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1'-(isoquinoline-5-carbonyl)-1-methylspiro[indole-3,3'-piperidine]-2-one
• 别名: 1'-(isoquinolin-5-ylcarbonyl)-1-methylspiro[indole-3,3'-piperidin]-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.271897
• LogD (pH = 7.4): 2.2868068
• Log P: 2.2870011
• 摩尔折射率: 107.3822 cm^3
• 极化性: 42.002514 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.6
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 1