2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(propane-1-sulfonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 604079
• 分子式: C17H27N3O4S
• 平均质量: 369.47898
• 单一同位素质量: 369.17222736
• SMILES: S(=O)(=O)(N1CCC2(CN(Cc3c(onc3C)C)C(=O)C2)CC1)CCC
• Canonical SMILES: CCCS(=O)(=O)N1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C
• InChI: InChI=1S/C17H27N3O4S/c1-4-9-25(22,23)20-7-5-17(6-8-20)10-16(21)19(12-17)11-15-13(2)18-24-14(15)3/h4-12H2,1-3H3
• InChIKey: VWWUOXIQPIPPQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(propane-1-sulfonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(propane-1-sulfonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(3,5-dimethyl-4-isoxazolyl)methyl]-8-(propylsulfonyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.19649583
• LogD (pH = 7.4): -0.19645368
• Log P: -0.19645312
• 摩尔折射率: 95.6136 cm^3
• 极化性: 37.084026 Å^3
• 极化表面积: 83.72 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: 5
• 质子供体: 0
• Log P: 1.29
• LOG S: -3.0
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 4