(3S,4R)-1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 533632
• 分子式: C17H17F2N3O4
• 平均质量: 365.3313864
• 单一同位素质量: 365.11871248
• SMILES: N1(C(=O)c2nn(cc2)C(F)F)C[C@H]([C@@H](C1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1ccn(n1)C(F)F
• InChI: InChI=1S/C17H17F2N3O4/c1-26-11-4-2-3-10(7-11)12-8-21(9-13(12)16(24)25)15(23)14-5-6-22(20-14)17(18)19/h2-7,12-13,17H,8-9H2,1H3,(H,24,25)/t12-,13+/m0/s1
• InChIKey: QPJLHPJTXGUPSR-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[1-(difluoromethyl)pyrazole-3-carbonyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.10182
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7252446
• LogD (pH = 7.4): -0.9605394
• Log P: 2.1372619
• 摩尔折射率: 98.1268 cm^3
• 极化性: 32.593468 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.26
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5