(3S,4R)-4-(3-fluorophenyl)-1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 859330
• 分子式: C18H20FN3O3
• 平均质量: 345.3681032
• 单一同位素质量: 345.14886974
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCn1nccc1C)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCn1nccc1C
• InChI: InChI=1S/C18H20FN3O3/c1-12-5-7-20-22(12)8-6-17(23)21-10-15(16(11-21)18(24)25)13-3-2-4-14(19)9-13/h2-5,7,9,15-16H,6,8,10-11H2,1H3,(H,24,25)/t15-,16+/m0/s1
• InChIKey: RPAWDXCIRHLUBV-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9610212
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18616758
• LogD (pH = 7.4): -1.8107005
• Log P: 1.2219981
• 摩尔折射率: 100.9206 cm^3
• 极化性: 33.955616 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: 1.99
• LOG S: -3.42
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5