2-{3-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidine-1-carbonyl]-5-methyl-1H-pyrazol-1-yl}-N-methylacetamide

• ChemBase编号: 609571
• 分子式: C15H24N4O4
• 平均质量: 324.37546
• 单一同位素质量: 324.17975527
• SMILES: c1(nn(c(c1)C)CC(=O)NC)C(=O)N1C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CNC(=O)Cn1nc(cc1C)C(=O)N1CC[C@]([C@@H](C1)O)(O)CC
• InChI: InChI=1S/C15H24N4O4/c1-4-15(23)5-6-18(8-12(15)20)14(22)11-7-10(2)19(17-11)9-13(21)16-3/h7,12,20,23H,4-6,8-9H2,1-3H3,(H,16,21)/t12-,15-/m1/s1
• InChIKey: LSXANVDTQUIJMC-IUODEOHRSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidine-1-carbonyl]-5-methyl-1H-pyrazol-1-yl}-N-methylacetamide
• IUPAC传统名: 2-{3-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidine-1-carbonyl]-5-methylpyrazol-1-yl}-N-methylacetamide
• 别名: 2-(3-{[(3R*,4R*)-4-ethyl-3,4-dihydroxypiperidin-1-yl]carbonyl}-5-methyl-1H-pyrazol-1-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.370577
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3899124
• LogD (pH = 7.4): -1.3899099
• Log P: -1.3899093
• 摩尔折射率: 95.398 cm^3
• 极化性: 31.989504 Å^3
• 极化表面积: 107.69 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: 5
• 质子供体: 3
• Log P: -2.57
• LOG S: -0.68
• 极化表面积: 107.69 Å^2
• 可自由旋转的化学键: 4