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

• ChemBase编号: 675409
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: C12(C(=O)Nc3c1cccc3)CN(C(=O)Nc1c(C)cccc1)CCC2
• Canonical SMILES: O=C(N1CCCC2(C1)C(=O)Nc1c2cccc1)Nc1ccccc1C
• InChI: InChI=1S/C20H21N3O2/c1-14-7-2-4-9-16(14)22-19(25)23-12-6-11-20(13-23)15-8-3-5-10-17(15)21-18(20)24/h2-5,7-10H,6,11-13H2,1H3,(H,21,24)(H,22,25)
• InChIKey: OMKWJNBPBVDHCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.039546
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2180767
• LogD (pH = 7.4): 3.2180758
• Log P: 3.2180767
• 摩尔折射率: 99.4755 cm^3
• 极化性: 36.644096 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 3.06
• LOG S: -4.26
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 1