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

• ChemBase编号: 690526
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(C(=O)c1c(=O)[nH]c(cc1)C)CCC2
• Canonical SMILES: O=C1N(C)c2c(C31CCCN(C3)C(=O)c1ccc([nH]c1=O)C)cccc2
• InChI: InChI=1S/C20H21N3O3/c1-13-8-9-14(17(24)21-13)18(25)23-11-5-10-20(12-23)15-6-3-4-7-16(15)22(2)19(20)26/h3-4,6-9H,5,10-12H2,1-2H3,(H,21,24)
• InChIKey: XENMRXXCNDGWAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.751417
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.69054323
• LogD (pH = 7.4): 0.6903745
• Log P: 0.69054574
• 摩尔折射率: 99.7134 cm^3
• 极化性: 37.061363 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: 0.92
• LOG S: -2.55
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 1