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

• ChemBase编号: 565909
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: n1(nc(c(c1C)C)C)CCC(=O)N1C[C@H]([C@@H](C1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCn1nc(c(c1C)C)C
• InChI: InChI=1S/C20H24FN3O3/c1-12-13(2)22-24(14(12)3)8-7-19(25)23-10-17(18(11-23)20(26)27)15-5-4-6-16(21)9-15/h4-6,9,17-18H,7-8,10-11H2,1-3H3,(H,26,27)/t17-,18+/m0/s1
• InChIKey: JJWFAGIWAJLUNH-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.039016
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46930766
• LogD (pH = 7.4): -1.1587228
• Log P: 1.6236508
• 摩尔折射率: 110.5533 cm^3
• 极化性: 37.463566 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: 2.91
• LOG S: -4.41
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5