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

• ChemBase编号: 651189
• 分子式: C16H19N3O4S2
• 平均质量: 381.46976
• 单一同位素质量: 381.0816981
• SMILES: S(=O)(=O)(c1sc(c2ocnc2)cc1)N1CC2(C(=O)N(CCC2)C)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)S(=O)(=O)c1ccc(s1)c1cnco1
• InChI: InChI=1S/C16H19N3O4S2/c1-18-7-2-5-16(15(18)20)6-8-19(10-16)25(21,22)14-4-3-13(24-14)12-9-17-11-23-12/h3-4,9,11H,2,5-8,10H2,1H3
• InChIKey: WIRNLAKTLQRJDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 0.43079963
• 摩尔折射率: 92.3951 cm^3
• 极化性: 37.64773 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4307978
• LogD (pH = 7.4): 0.4307996

Provided by Chembridge

• Log P: 1.04
• LOG S: -2.87
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 0