N-(3-acetylphenyl)-1-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-carboxamide

• ChemBase编号: 858735
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(C(=O)Nc1cc(C(=O)C)ccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1ccccc1N(C2=O)C)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C22H23N3O3/c1-15(26)16-6-5-7-17(14-16)23-21(28)25-12-10-22(11-13-25)18-8-3-4-9-19(18)24(2)20(22)27/h3-9,14H,10-13H2,1-2H3,(H,23,28)
• InChIKey: STHNNQPPTCOFLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-acetylphenyl)-1-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-carboxamide
• IUPAC传统名: N-(3-acetylphenyl)-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxamide
• 别名: N-(3-acetylphenyl)-1-methyl-2-oxo-1,2-dihydro-1'H-spiro[indole-3,4'-piperidine]-1'-carboxamide

理论计算性质

JChem

• Acid pKa: 13.122345
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9704614
• LogD (pH = 7.4): 1.9704605
• Log P: 1.9704614
• 摩尔折射率: 108.107 cm^3
• 极化性: 40.458893 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 2.62
• LOG S: -4.19
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2