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

• ChemBase编号: 616937
• 分子式: C16H25N3O4S
• 平均质量: 355.4524
• 单一同位素质量: 355.1565773
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CC2(C(=O)N(C(C)C)CCC2)CC1
• Canonical SMILES: CC(N1CCCC2(C1=O)CCN(C2)S(=O)(=O)c1c(C)noc1C)C
• InChI: InChI=1S/C16H25N3O4S/c1-11(2)19-8-5-6-16(15(19)20)7-9-18(10-16)24(21,22)14-12(3)17-23-13(14)4/h11H,5-10H2,1-4H3
• InChIKey: OGQWKEJCERVLGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.447395
• LogD (pH = 7.4): 0.4473976
• Log P: 0.44739762
• 摩尔折射率: 90.9728 cm^3
• 极化性: 35.235107 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.89
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 2