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

• ChemBase编号: 791248
• 分子式: C17H25N5OS
• 平均质量: 347.4783
• 单一同位素质量: 347.17798145
• SMILES: c12n(c(c(n1)C)CN1CC3(N(CC1)C)CCC(=O)NCC3)ccs2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C17H25N5OS/c1-13-14(22-9-10-24-16(22)19-13)11-21-8-7-20(2)17(12-21)4-3-15(23)18-6-5-17/h9-10H,3-8,11-12H2,1-2H3,(H,18,23)
• InChIKey: ZOTFJRYBZSAXNB-UHFFFAOYSA-N

名称和登记号

名称

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

• Acid pKa: 14.371661
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2360775
• LogD (pH = 7.4): -1.5909909
• Log P: -0.07450034
• 摩尔折射率: 107.2883 cm^3
• 极化性: 36.8094 Å^3
• 极化表面积: 52.88 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: 0.75
• LOG S: -2.37
• 极化表面积: 52.88 Å^2
• 可自由旋转的化学键: 2