1-methyl-1'-(6-oxo-1,6-dihydropyridine-3-carbonyl)-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase编号: 584573
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(C(=O)c1c[nH]c(=O)cc1)CCC2
• Canonical SMILES: O=C1N(C)c2c(C31CCCN(C3)C(=O)c1ccc(=O)[nH]c1)cccc2
• InChI: InChI=1S/C19H19N3O3/c1-21-15-6-3-2-5-14(15)19(18(21)25)9-4-10-22(12-19)17(24)13-7-8-16(23)20-11-13/h2-3,5-8,11H,4,9-10,12H2,1H3,(H,20,23)
• InChIKey: HLOKJPOGMMPXOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1'-(6-oxo-1,6-dihydropyridine-3-carbonyl)-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1-methyl-1'-(6-oxo-1H-pyridine-3-carbonyl)spiro[indole-3,3'-piperidine]-2-one
• 别名: 1-methyl-1'-[(6-oxo-1,6-dihydropyridin-3-yl)carbonyl]spiro[indole-3,3'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.587149
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.33627963
• LogD (pH = 7.4): 0.33603382
• Log P: 0.33628383
• 摩尔折射率: 93.8192 cm^3
• 极化性: 35.224056 Å^3
• 极化表面积: 69.72 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: 0.33
• LOG S: -3.25
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 1