2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 626915
• 分子式: C16H27N3O2
• 平均质量: 293.40448
• 单一同位素质量: 293.21032712
• SMILES: n1(nc(c(c1C)CC)C)CC(=O)N1CC([C@](C1)(O)C)(C)C
• Canonical SMILES: CCc1c(C)nn(c1C)CC(=O)N1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C16H27N3O2/c1-7-13-11(2)17-19(12(13)3)8-14(20)18-9-15(4,5)16(6,21)10-18/h21H,7-10H2,1-6H3/t16-/m0/s1
• InChIKey: LQDDJSSRWXFNNF-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]ethanone
• 别名: (3R)-1-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-3,4,4-trimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.157976
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3166244
• LogD (pH = 7.4): 1.3187448
• Log P: 1.318772
• 摩尔折射率: 94.3014 cm^3
• 极化性: 31.945282 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.19
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3