(3S,4R)-4-(3-fluorophenyl)-1-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 531422
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: n1n(c(c(c1C)CCC(=O)N1C[C@H]([C@@H](C1)c1cc(F)ccc1)C(=O)O)C)C
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H24FN3O3/c1-12-16(13(2)23(3)22-12)7-8-19(25)24-10-17(18(11-24)20(26)27)14-5-4-6-15(21)9-14/h4-6,9,17-18H,7-8,10-11H2,1-3H3,(H,26,27)/t17-,18+/m0/s1
• InChIKey: LMBPBDFIPSHHCB-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-fluorophenyl)-1-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(3-fluorophenyl)-1-[3-(trimethylpyrazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-fluorophenyl)-1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.000068
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2838345
• LogD (pH = 7.4): -1.3268027
• Log P: 1.4601293
• 摩尔折射率: 110.6367 cm^3
• 极化性: 37.45947 Å^3
• 极化表面积: 75.43 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: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.94
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5