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

• ChemBase编号: 672483
• 分子式: C22H19N3O2
• 平均质量: 357.40516
• 单一同位素质量: 357.14772686
• SMILES: C12(C(=O)Nc3c1cccc3)CN(C(=O)c1c3c(ccn1)cccc3)CCC2
• Canonical SMILES: O=C(c1nccc2c1cccc2)N1CCCC2(C1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C22H19N3O2/c26-20(19-16-7-2-1-6-15(16)10-12-23-19)25-13-5-11-22(14-25)17-8-3-4-9-18(17)24-21(22)27/h1-4,6-10,12H,5,11,13-14H2,(H,24,27)
• InChIKey: ZCVVBILHODQIAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.179126
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8087468
• LogD (pH = 7.4): 2.8087842
• Log P: 2.8087854
• 摩尔折射率: 103.8943 cm^3
• 极化性: 40.165237 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 2.48
• LOG S: -3.92
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 1