2-{2-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-indazol-3-one

• ChemBase编号: 559992
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: n1(c(=O)c2c([nH]1)cccc2)CC(=O)N1C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)Cn1[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C18H25N3O4/c1-13-11-20(9-7-18(13,24)8-10-25-2)16(22)12-21-17(23)14-5-3-4-6-15(14)19-21/h3-6,13,19,24H,7-12H2,1-2H3/t13-,18-/m1/s1
• InChIKey: NAQKSSKBLHXUHF-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-indazol-3-one
• IUPAC传统名: 2-{2-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}-1H-indazol-3-one
• 别名: 2-{2-[(3R*,4R*)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}-1,2-dihydro-3H-indazol-3-one

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.049425
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.67891407
• LogD (pH = 7.4): 0.67809355
• Log P: 0.67904836
• 摩尔折射率: 95.2951 cm^3
• 极化性: 35.66523 Å^3
• 极化表面积: 82.11 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 0.48
• LOG S: -2.14
• 极化表面积: 87.56 Å^2