2-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 565924
• 分子式: C16H25N3O5S
• 平均质量: 371.4518
• 单一同位素质量: 371.15149192
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CC2(C(=O)N(CCC2)CCOC)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)S(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C16H25N3O5S/c1-12-14(13(2)24-17-12)25(21,22)19-8-6-16(11-19)5-4-7-18(15(16)20)9-10-23-3/h4-11H2,1-3H3
• InChIKey: FZHLBMQCSYEOLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-ylsulfonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(3,5-dimethylisoxazol-4-yl)sulfonyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.37296325
• LogD (pH = 7.4): -0.3729609
• Log P: -0.37296087
• 摩尔折射率: 92.8489 cm^3
• 极化性: 35.977386 Å^3
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.42
• LOG S: -2.27
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 4