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

• ChemBase编号: 430664
• 分子式: C16H20N2O4S2
• 平均质量: 368.471
• 单一同位素质量: 368.08644913
• SMILES: S(=O)(=O)(c1cc(sc1C)c1oncc1)N1CC2(COCC2)CCC1
• Canonical SMILES: Cc1sc(cc1S(=O)(=O)N1CCCC2(C1)COCC2)c1ccno1
• InChI: InChI=1S/C16H20N2O4S2/c1-12-15(9-14(23-12)13-3-6-17-22-13)24(19,20)18-7-2-4-16(10-18)5-8-21-11-16/h3,6,9H,2,4-5,7-8,10-11H2,1H3
• InChIKey: WQIWSBLCAMKQRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[2-methyl-5-(1,2-oxazol-5-yl)thiophen-3-yl]sulfonyl}-2-oxa-7-azaspiro[4.5]decane
• IUPAC传统名: 7-[2-methyl-5-(1,2-oxazol-5-yl)thiophen-3-ylsulfonyl]-2-oxa-7-azaspiro[4.5]decane
• 别名: 7-[(5-isoxazol-5-yl-2-methyl-3-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): 1.8635709
• LogD (pH = 7.4): 1.8635718
• Log P: 1.8635718
• 摩尔折射率: 92.2172 cm^3
• 极化性: 37.01957 Å^3
• 极化表面积: 72.64 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: 5
• 质子供体: 0
• Log P: 2.02
• LOG S: -4.24
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 2