1-methyl-1'-(5-methylpyridine-3-carbonyl)-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 734398
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(C(=O)c1cc(cnc1)C)CC2
• Canonical SMILES: Cc1cncc(c1)C(=O)N1CCC2(CC1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C20H21N3O2/c1-14-11-15(13-21-12-14)18(24)23-9-7-20(8-10-23)16-5-3-4-6-17(16)22(2)19(20)25/h3-6,11-13H,7-10H2,1-2H3
• InChIKey: JWZNHCGVCBQALO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1'-(5-methylpyridine-3-carbonyl)-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1-methyl-1'-(5-methylpyridine-3-carbonyl)spiro[indole-3,4'-piperidine]-2-one
• 别名: 1-methyl-1'-[(5-methylpyridin-3-yl)carbonyl]spiro[indole-3,4'-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): 1.6401467
• LogD (pH = 7.4): 1.6548468
• Log P: 1.6550382
• 摩尔折射率: 96.1272 cm^3
• 极化性: 36.2483 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: 1.47
• LOG S: -2.9
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 1