2-{2-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-2-oxoethyl}-5,6-dimethyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 485374
• 分子式: C15H23N3O4
• 平均质量: 309.36082
• 单一同位素质量: 309.16885623
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C15H23N3O4/c1-4-15(22)5-6-17(8-12(15)19)14(21)9-18-13(20)7-10(2)11(3)16-18/h7,12,19,22H,4-6,8-9H2,1-3H3/t12-,15-/m1/s1
• InChIKey: PYNAQTJXKWECCF-IUODEOHRSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-2-oxoethyl}-5,6-dimethyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{2-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-2-oxoethyl}-5,6-dimethylpyridazin-3-one
• 别名: 2-{2-[(3R*,4R*)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-2-oxoethyl}-5,6-dimethylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 13.37918
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1284143
• LogD (pH = 7.4): -1.1284148
• Log P: -1.1284143
• 摩尔折射率: 81.375 cm^3
• 极化性: 31.11798 Å^3
• 极化表面积: 93.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.92
• LOG S: -1.98
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 3