(3S,4R)-4-(2-methylphenyl)-1-[4-(1H-pyrazol-4-yl)butanoyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 656544
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCCc1c[nH]nc1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O)CCCc1cn[nH]c1
• InChI: InChI=1S/C19H23N3O3/c1-13-5-2-3-7-15(13)16-11-22(12-17(16)19(24)25)18(23)8-4-6-14-9-20-21-10-14/h2-3,5,7,9-10,16-17H,4,6,8,11-12H2,1H3,(H,20,21)(H,24,25)/t16-,17+/m0/s1
• InChIKey: RQLQPEYDIQASOB-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2-methylphenyl)-1-[4-(1H-pyrazol-4-yl)butanoyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2-methylphenyl)-1-[4-(1H-pyrazol-4-yl)butanoyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2-methylphenyl)-1-[4-(1H-pyrazol-4-yl)butanoyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.335213
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.045739
• LogD (pH = 7.4): -0.6986676
• Log P: 2.2413726
• 摩尔折射率: 95.1053 cm^3
• 极化性: 36.071457 Å^3
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.4
• LOG S: -3.74
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 6