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

• ChemBase编号: 397546
• 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(CCC2)CCC)CC1
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)S(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C16H25N3O4S/c1-4-8-18-9-5-6-16(15(18)20)7-10-19(11-16)24(21,22)14-12(2)17-23-13(14)3/h4-11H2,1-3H3
• InChIKey: GEAMUEBDMNZTEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-ylsulfonyl)-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(3,5-dimethylisoxazol-4-yl)sulfonyl]-7-propyl-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): 0.5533422
• LogD (pH = 7.4): 0.55334496
• Log P: 0.553345
• 摩尔折射率: 91.078 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.47
• LOG S: -3.05
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 3