2-methyl-8-{[5-(1,3-oxazol-5-yl)thiophen-2-yl]sulfonyl}-2,8-diazaspiro[4.5]decane

• ChemBase编号: 490969
• 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)N1CCC2(CN(CC2)C)CC1
• Canonical SMILES: CN1CCC2(C1)CCN(CC2)S(=O)(=O)c1ccc(s1)c1cnco1
• InChI: InChI=1S/C16H21N3O3S2/c1-18-7-4-16(11-18)5-8-19(9-6-16)24(20,21)15-3-2-14(23-15)13-10-17-12-22-13/h2-3,10,12H,4-9,11H2,1H3
• InChIKey: JUACIFXWSKECGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-{[5-(1,3-oxazol-5-yl)thiophen-2-yl]sulfonyl}-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 2-methyl-8-[5-(1,3-oxazol-5-yl)thiophen-2-ylsulfonyl]-2,8-diazaspiro[4.5]decane
• 别名: 2-methyl-8-{[5-(1,3-oxazol-5-yl)-2-thienyl]sulfonyl}-2,8-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): -2.2082348
• LogD (pH = 7.4): -0.52838254
• Log P: 0.87076545
• 摩尔折射率: 92.7178 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: 1.72
• LOG S: -2.34
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 2