2-[(dimethyl-1,2-oxazol-4-yl)methyl]-N,N-dimethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-sulfonamide

• ChemBase编号: 845647
• 分子式: C16H26N4O4S
• 平均质量: 370.46704
• 单一同位素质量: 370.16747633
• SMILES: S(=O)(=O)(N1CCC2(CN(Cc3c(onc3C)C)C(=O)C2)CC1)N(C)C
• Canonical SMILES: O=C1CC2(CN1Cc1c(C)noc1C)CCN(CC2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C16H26N4O4S/c1-12-14(13(2)24-17-12)10-19-11-16(9-15(19)21)5-7-20(8-6-16)25(22,23)18(3)4/h5-11H2,1-4H3
• InChIKey: YKPBRVZCPFKWAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-N,N-dimethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-sulfonamide
• IUPAC传统名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-N,N-dimethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-sulfonamide
• 别名: 2-[(3,5-dimethyl-4-isoxazolyl)methyl]-N,N-dimethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-sulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.236719
• LogD (pH = 7.4): -1.2366755
• Log P: -1.236675
• 摩尔折射率: 94.7853 cm^3
• 极化性: 36.785152 Å^3
• 极化表面积: 86.96 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: -1.04
• LOG S: -2.32
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 2