7-{[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl}-2-oxa-7-azaspiro[4.5]decane

• ChemBase编号: 587165
• 分子式: C16H20N2O3S3
• 平均质量: 384.5366
• 单一同位素质量: 384.06360551
• SMILES: S(=O)(=O)(c1sc(c2nc(sc2)C)cc1)N1CC2(COCC2)CCC1
• Canonical SMILES: Cc1scc(n1)c1ccc(s1)S(=O)(=O)N1CCCC2(C1)COCC2
• InChI: InChI=1S/C16H20N2O3S3/c1-12-17-13(9-22-12)14-3-4-15(23-14)24(19,20)18-7-2-5-16(10-18)6-8-21-11-16/h3-4,9H,2,5-8,10-11H2,1H3
• InChIKey: FKIUGKOFXXWFJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl}-2-oxa-7-azaspiro[4.5]decane
• IUPAC传统名: 7-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-ylsulfonyl]-2-oxa-7-azaspiro[4.5]decane
• 别名: 7-{[5-(2-methyl-1,3-thiazol-4-yl)-2-thienyl]sulfonyl}-2-oxa-7-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2666318
• LogD (pH = 7.4): 2.2668653
• Log P: 2.266868
• 摩尔折射率: 94.2784 cm^3
• 极化性: 38.805176 Å^3
• 极化表面积: 59.5 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: 2.36
• LOG S: -5.02
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 2