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

• ChemBase编号: 376403
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(nc(sc1)NC)C(=O)N1CCC2(C(=O)N(c3c2cccc3)C)CC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCC2(CC1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C18H20N4O2S/c1-19-17-20-13(11-25-17)15(23)22-9-7-18(8-10-22)12-5-3-4-6-14(12)21(2)16(18)24/h3-6,11H,7-10H2,1-2H3,(H,19,20)
• InChIKey: IGTMCYYXEVIPJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.208246
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5609528
• LogD (pH = 7.4): 1.5609604
• Log P: 1.5609605
• 摩尔折射率: 97.7464 cm^3
• 极化性: 36.187252 Å^3
• 极化表面积: 65.54 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: 0.54
• LOG S: -2.26
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 2