2-{1-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 594460
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(c1nc(cs1)C(=O)N)CC2
• Canonical SMILES: O=C1N(C)c2c(C31CCN(CC3)c1scc(n1)C(=O)N)cccc2
• InChI: InChI=1S/C17H18N4O2S/c1-20-13-5-3-2-4-11(13)17(15(20)23)6-8-21(9-7-17)16-19-12(10-24-16)14(18)22/h2-5,10H,6-9H2,1H3,(H2,18,22)
• InChIKey: PZJMTYYIPHLVIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.217865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.748873
• LogD (pH = 7.4): 1.7488742
• Log P: 1.7488742
• 摩尔折射率: 92.1878 cm^3
• 极化性: 34.354843 Å^3
• 极化表面积: 79.53 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: 0.57
• LOG S: -2.18
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 2