2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]ethan-1-one

• ChemBase编号: 756705
• 分子式: C15H25N3O4S
• 平均质量: 343.4417
• 单一同位素质量: 343.1565773
• SMILES: o1c(nnc1CC)SCC(=O)N1CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)CSc1nnc(o1)CC
• InChI: InChI=1S/C15H25N3O4S/c1-5-11-16-17-13(22-11)23-8-12(19)18-7-6-15(20,10-21-4)14(2,3)9-18/h20H,5-10H2,1-4H3/t15-/m1/s1
• InChIKey: ZZWPYXOFQHKVBA-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]ethanone
• 别名: (4S*)-1-{[(5-ethyl-1,3,4-oxadiazol-2-yl)thio]acetyl}-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.546765
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.064340085
• LogD (pH = 7.4): 0.064339824
• Log P: 0.06434014
• 摩尔折射率: 89.5479 cm^3
• 极化性: 34.27258 Å^3
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.26
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 6