3-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 366657
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: c12nc(CC(=O)N3CCC4(C(=O)NCCCN4C)CC3)cn1ccs2
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)CCCNC2=O)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C17H23N5O2S/c1-20-6-2-5-18-15(24)17(20)3-7-21(8-4-17)14(23)11-13-12-22-9-10-25-16(22)19-13/h9-10,12H,2-8,11H2,1H3,(H,18,24)
• InChIKey: YFLGAXOUWMCWLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 3-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 3-(imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 14.021331
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7524405
• LogD (pH = 7.4): -1.0189066
• Log P: -0.5046363
• 摩尔折射率: 107.2544 cm^3
• 极化性: 36.612194 Å^3
• 极化表面积: 69.95 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: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.67
• 极化表面积: 69.95 Å^2
• 可自由旋转的化学键: 2