1'-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 865950
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(nc(sc1)CN(C)C)C(=O)N1CCC2(C(=O)Nc3c2cccc3)CC1
• Canonical SMILES: CN(Cc1scc(n1)C(=O)N1CCC2(CC1)C(=O)Nc1c2cccc1)C
• InChI: InChI=1S/C19H22N4O2S/c1-22(2)11-16-20-15(12-26-16)17(24)23-9-7-19(8-10-23)13-5-3-4-6-14(13)21-18(19)25/h3-6,12H,7-11H2,1-2H3,(H,21,25)
• InChIKey: YIMZOFZSCSFBKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.236344
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.77477723
• LogD (pH = 7.4): 1.5277704
• Log P: 1.5544295
• 摩尔折射率: 102.8331 cm^3
• 极化性: 38.405724 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: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.7
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3