1,9-dimethyl-4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 731137
• 分子式: C18H27N5OS
• 平均质量: 361.50488
• 单一同位素质量: 361.19363151
• SMILES: c12n(c(c(n1)C)CN1CC3(N(CC1)C)CCN(C(=O)CC3)C)ccs2
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C18H27N5OS/c1-14-15(23-10-11-25-17(23)19-14)12-22-9-8-21(3)18(13-22)5-4-16(24)20(2)7-6-18/h10-11H,4-9,12-13H2,1-3H3
• InChIKey: XLSSJBMYOQDRIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1,9-dimethyl-4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1,9-dimethyl-4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9093182
• LogD (pH = 7.4): -1.2036636
• Log P: 0.14917573
• 摩尔折射率: 112.185 cm^3
• 极化性: 38.646698 Å^3
• 极化表面积: 44.09 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: 0
• Log P: 1.8
• LOG S: -3.37
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 2