N-(2-methoxyphenyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-piperidine]-1'-carboxamide

• ChemBase编号: 565319
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: C12(C(=O)Nc3c1cccc3)CN(C(=O)Nc1c(OC)cccc1)CCC2
• Canonical SMILES: COc1ccccc1NC(=O)N1CCCC2(C1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C20H21N3O3/c1-26-17-10-5-4-9-16(17)22-19(25)23-12-6-11-20(13-23)14-7-2-3-8-15(14)21-18(20)24/h2-5,7-10H,6,11-13H2,1H3,(H,21,24)(H,22,25)
• InChIKey: RBQNOMLXMZDGMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyphenyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-piperidine]-1'-carboxamide
• IUPAC传统名: N-(2-methoxyphenyl)-2-oxo-1H-spiro[indole-3,3'-piperidine]-1'-carboxamide
• 别名: N-(2-methoxyphenyl)-2-oxo-1,2-dihydro-1'H-spiro[indole-3,3'-piperidine]-1'-carboxamide

理论计算性质

JChem

• Acid pKa: 11.858319
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5469837
• LogD (pH = 7.4): 2.5469697
• Log P: 2.546984
• 摩尔折射率: 100.8975 cm^3
• 极化性: 37.40497 Å^3
• 极化表面积: 70.67 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: 2.5
• LOG S: -3.9
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 2