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

• ChemBase编号: 488558
• 分子式: C16H21N3O3S2
• 平均质量: 367.48624
• 单一同位素质量: 367.10243355
• SMILES: S(=O)(=O)(c1sc(c2ocnc2)cc1)N1CC2(CN(CC2)C)CCC1
• Canonical SMILES: CN1CCC2(C1)CCCN(C2)S(=O)(=O)c1ccc(s1)c1cnco1
• InChI: InChI=1S/C16H21N3O3S2/c1-18-8-6-16(10-18)5-2-7-19(11-16)24(20,21)15-4-3-14(23-15)13-9-17-12-22-13/h3-4,9,12H,2,5-8,10-11H2,1H3
• InChIKey: BWTPHHQHXFWYDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6057981
• LogD (pH = 7.4): 0.16832836
• Log P: 1.026673
• 摩尔折射率: 92.5638 cm^3
• 极化性: 37.910305 Å^3
• 极化表面积: 66.65 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: 1.59
• LOG S: -2.23
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 2