1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 428897
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: N1(C(=O)CCc2cn(nc2)C)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: O=C(N1C[C@H]([C@@](C1)(C)O)C)CCc1cnn(c1)C
• InChI: InChI=1S/C13H21N3O2/c1-10-7-16(9-13(10,2)18)12(17)5-4-11-6-14-15(3)8-11/h6,8,10,18H,4-5,7,9H2,1-3H3/t10-,13+/m1/s1
• InChIKey: WHRNTLICVBPTGV-MFKMUULPSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: (3R*,4R*)-3,4-dimethyl-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.369442
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.14172898
• LogD (pH = 7.4): 0.14183109
• Log P: 0.14183243
• 摩尔折射率: 80.3991 cm^3
• 极化性: 26.587679 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: -0.2
• LOG S: -2.17
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3