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

• ChemBase编号: 639264
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(C(=O)c1c(nc(s1)N)CC)CCC2
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCCC2(C1)c1ccccc1N(C2=O)C)N
• InChI: InChI=1S/C19H22N4O2S/c1-3-13-15(26-18(20)21-13)16(24)23-10-6-9-19(11-23)12-7-4-5-8-14(12)22(2)17(19)25/h4-5,7-8H,3,6,9-11H2,1-2H3,(H2,20,21)
• InChIKey: RSZMVKSAGAOWFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.80951
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9916493
• LogD (pH = 7.4): 1.9936336
• Log P: 1.993659
• 摩尔折射率: 101.4735 cm^3
• 极化性: 37.94367 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: 1.4
• LOG S: -3.1
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 2