(3S,4R)-1-[6-(dimethylamino)pyridine-3-carbonyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 507977
• 分子式: C19H20FN3O3
• 平均质量: 357.3788032
• 单一同位素质量: 357.14886974
• SMILES: N1(C(=O)c2cnc(N(C)C)cc2)C[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)c1ccc(nc1)N(C)C
• InChI: InChI=1S/C19H20FN3O3/c1-22(2)17-7-6-13(9-21-17)18(24)23-10-15(16(11-23)19(25)26)12-4-3-5-14(20)8-12/h3-9,15-16H,10-11H2,1-2H3,(H,25,26)/t15-,16+/m0/s1
• InChIKey: IGKAOZDUIVAROV-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[6-(dimethylamino)pyridine-3-carbonyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[6-(dimethylamino)pyridine-3-carbonyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-{[6-(dimethylamino)pyridin-3-yl]carbonyl}-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

理论计算性质

Provided by Chembridge

• Log P: 1.8
• LOG S: -3.34
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 95.9249 cm^3
• 极化性: 35.395702 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.7585905
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.46879467
• LogD (pH = 7.4): -1.0374712
• Log P: 0.9697204