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

• ChemBase编号: 314510
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: N1(C(=O)CCCc2c[nH]nc2)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: O=C(N1C[C@H]([C@@](C1)(C)O)C)CCCc1c[nH]nc1
• InChI: InChI=1S/C13H21N3O2/c1-10-8-16(9-13(10,2)18)12(17)5-3-4-11-6-14-15-7-11/h6-7,10,18H,3-5,8-9H2,1-2H3,(H,14,15)/t10-,13+/m1/s1
• InChIKey: VMFTYLJAVYMAMV-MFKMUULPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.042036
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.46258107
• LogD (pH = 7.4): 0.4627231
• Log P: 0.462725
• 摩尔折射率: 69.7841 cm^3
• 极化性: 26.666445 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.35
• LOG S: -2.64
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4