2-methoxy-1-(4-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 432536
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: n1c(onc1C(C)C)C1N(C(=O)C2CCN(C(=O)COC)CC2)CCC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C18H28N4O4/c1-12(2)16-19-17(26-20-16)14-5-4-8-22(14)18(24)13-6-9-21(10-7-13)15(23)11-25-3/h12-14H,4-11H2,1-3H3
• InChIKey: UVLUFXCRMKSAFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-(4-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-{4-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]piperidin-1-yl}-2-methoxyethanone
• 别名: 4-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}-1-(methoxyacetyl)piperidine

理论计算性质

JChem

• Acid pKa: 19.836779
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9601887
• LogD (pH = 7.4): 0.96018916
• Log P: 0.96018916
• 摩尔折射率: 96.378 cm^3
• 极化性: 36.570602 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.01
• LOG S: -3.18
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5