2-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}sulfonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 649425
• 分子式: C14H17ClN4O3S2
• 平均质量: 388.89278
• 单一同位素质量: 388.0430601
• SMILES: c1(S(=O)(=O)N2CC3(C(=O)N(CCC3)C)CC2)n2c(nc1Cl)scc2
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)S(=O)(=O)c1c(Cl)nc2n1ccs2
• InChI: InChI=1S/C14H17ClN4O3S2/c1-17-5-2-3-14(12(17)20)4-6-18(9-14)24(21,22)11-10(15)16-13-19(11)7-8-23-13/h7-8H,2-6,9H2,1H3
• InChIKey: AEBBEMNPCANVJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}sulfonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{6-chloroimidazo[2,1-b][1,3]thiazol-5-ylsulfonyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.712055
• LogD (pH = 7.4): 0.71205556
• Log P: 0.71205556
• 摩尔折射率: 103.196 cm^3
• 极化性: 35.782967 Å^3
• 极化表面积: 74.99 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.48
• LOG S: -4.15
• 极化表面积: 74.99 Å^2
• 可自由旋转的化学键: 1