(3S,4R)-4-(3-methoxyphenyl)-1-[4-(1H-pyrazol-4-yl)butanoyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 342842
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCCc1c[nH]nc1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCCc1cn[nH]c1
• InChI: InChI=1S/C19H23N3O4/c1-26-15-6-3-5-14(8-15)16-11-22(12-17(16)19(24)25)18(23)7-2-4-13-9-20-21-10-13/h3,5-6,8-10,16-17H,2,4,7,11-12H2,1H3,(H,20,21)(H,24,25)/t16-,17+/m0/s1
• InChIKey: OFIHUVGDJQVCKN-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.081674
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.13224982
• LogD (pH = 7.4): -1.544308
• Log P: 1.57028
• 摩尔折射率: 96.5273 cm^3
• 极化性: 36.846478 Å^3
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.39
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 7