1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethan-1-one

• ChemBase编号: 342647
• 分子式: C16H27N5O2S
• 平均质量: 353.48288
• 单一同位素质量: 353.18854613
• SMILES: o1c(nnc1CC)SCC(=O)N1CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CCc1nnc(o1)SCC(=O)N1CCN(C2(C1)CCN(CC2)C)C
• InChI: InChI=1S/C16H27N5O2S/c1-4-13-17-18-15(23-13)24-11-14(22)21-10-9-20(3)16(12-21)5-7-19(2)8-6-16/h4-12H2,1-3H3
• InChIKey: FTDNHHJBGWYTGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
• 别名: 4-{[(5-ethyl-1,3,4-oxadiazol-2-yl)thio]acetyl}-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 18.681599
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.92413
• LogD (pH = 7.4): -1.8767012
• Log P: -0.3044934
• 摩尔折射率: 97.522 cm^3
• 极化性: 37.06199 Å^3
• 极化表面积: 65.71 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: 6
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.62
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 4