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

• ChemBase编号: 694262
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: c1(C(=O)N2CCC3(C(=O)N(c4c3cccc4)C)CC2)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N1CCC2(CC1)c1ccccc1N(C2=O)C)C
• InChI: InChI=1S/C20H24N4O2S/c1-4-21-19-22-13(2)16(27-19)17(25)24-11-9-20(10-12-24)14-7-5-6-8-15(14)23(3)18(20)26/h5-8H,4,9-12H2,1-3H3,(H,21,22)
• InChIKey: LZGNCMVGIFHCGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-1-methylspiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-{[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]carbonyl}-1-methylspiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.342832
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7955453
• LogD (pH = 7.4): 1.7957255
• Log P: 1.7957277
• 摩尔折射率: 107.2426 cm^3
• 极化性: 39.778446 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.31
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3