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

• ChemBase编号: 633616
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: c1(CN2C(=O)CC3(C2)CCN(C(=O)C(SC)C)CC3)c(onc1C)C
• Canonical SMILES: CSC(C(=O)N1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C)C
• InChI: InChI=1S/C18H27N3O3S/c1-12-15(13(2)24-19-12)10-21-11-18(9-16(21)22)5-7-20(8-6-18)17(23)14(3)25-4/h14H,5-11H2,1-4H3
• InChIKey: VCXJNCKNYALYJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[2-(methylsulfanyl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[2-(methylsulfanyl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(3,5-dimethylisoxazol-4-yl)methyl]-8-[2-(methylthio)propanoyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.45928466
• LogD (pH = 7.4): 0.45932683
• Log P: 0.45932737
• 摩尔折射率: 99.5903 cm^3
• 极化性: 37.840588 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.82
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4