7-methyl-2-{6-phenylimidazo[2,1-b][1,3]thiazole-3-carbonyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 732486
• 分子式: C21H22N4O2S
• 平均质量: 394.48998
• 单一同位素质量: 394.14634696
• SMILES: n12c(C(=O)N3CC4(C(=O)N(CCC4)C)CC3)csc1nc(c2)c1ccccc1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)C(=O)c1csc2n1cc(n2)c1ccccc1
• InChI: InChI=1S/C21H22N4O2S/c1-23-10-5-8-21(19(23)27)9-11-24(14-21)18(26)17-13-28-20-22-16(12-25(17)20)15-6-3-2-4-7-15/h2-4,6-7,12-13H,5,8-11,14H2,1H3
• InChIKey: ZMUNMVQXXQMNBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-{6-phenylimidazo[2,1-b][1,3]thiazole-3-carbonyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-{6-phenylimidazo[2,1-b][1,3]thiazole-3-carbonyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-[(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.38
• LOG S: -4.11
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 2

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.9946344
• LogD (pH = 7.4): 1.9962089
• Log P: 1.996229
• 摩尔折射率: 119.6388 cm^3
• 极化性: 42.09128 Å^3
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 3