N-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-2-oxo-1,2-dihydrospiro[indole-3,3'-piperidine]-1'-carboxamide

• ChemBase编号: 754654
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c12n(nc(n1)C)cccc2NC(=O)N1CC2(C(=O)Nc3c2cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC2(C1)C(=O)Nc1c2cccc1)Nc1cccn2c1nc(n2)C
• InChI: InChI=1S/C20H20N6O2/c1-13-21-17-16(8-4-11-26(17)24-13)23-19(28)25-10-5-9-20(12-25)14-6-2-3-7-15(14)22-18(20)27/h2-4,6-8,11H,5,9-10,12H2,1H3,(H,22,27)(H,23,28)
• InChIKey: BDGYPRKMWUVRGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-2-oxo-1,2-dihydrospiro[indole-3,3'-piperidine]-1'-carboxamide
• IUPAC传统名: N-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-2-oxo-1H-spiro[indole-3,3'-piperidine]-1'-carboxamide
• 别名: N-(2-methyl[1,2,4]triazolo[1,5-a]pyridin-8-yl)-2-oxo-1,2-dihydro-1'H-spiro[indole-3,3'-piperidine]-1'-carboxamide

理论计算性质

JChem

• Acid pKa: 11.10827
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7973497
• LogD (pH = 7.4): 2.7974105
• Log P: 2.7974942
• 摩尔折射率: 117.7524 cm^3
• 极化性: 38.740814 Å^3
• 极化表面积: 91.63 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: 4
• 质子供体: 2
• Log P: 1.32
• LOG S: -3.07
• 极化表面积: 91.63 Å^2
• 可自由旋转的化学键: 1