4-{2-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-2-oxoethyl}-5-methyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 459817
• 分子式: C13H21N3O4
• 平均质量: 283.32354
• 单一同位素质量: 283.15320617
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)N1C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)Cc1c(C)[nH][nH]c1=O
• InChI: InChI=1S/C13H21N3O4/c1-3-13(20)4-5-16(7-10(13)17)11(18)6-9-8(2)14-15-12(9)19/h10,17,20H,3-7H2,1-2H3,(H2,14,15,19)/t10-,13-/m1/s1
• InChIKey: RFASNBGGLRTXRU-ZWNOBZJWSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-2-oxoethyl}-5-methyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-{2-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-2-oxoethyl}-5-methyl-1,2-dihydropyrazol-3-one
• 别名: 4-{2-[(3R*,4R*)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-2-oxoethyl}-5-methyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 7.918859
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.0151596
• LogD (pH = 7.4): -2.120703
• Log P: -2.0136058
• 摩尔折射率: 83.6834 cm^3
• 极化性: 27.871367 Å^3
• 极化表面积: 101.9 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: 4
• 质子供体: 4
• Log P: 0.12
• LOG S: -2.68
• 极化表面积: 109.42 Å^2
• 可自由旋转的化学键: 3