(3S,4R)-4-(3-fluorophenyl)-1-(4-methylpyridine-3-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 581350
• 分子式: C18H17FN2O3
• 平均质量: 328.3375832
• 单一同位素质量: 328.12232063
• SMILES: N1(C(=O)c2c(ccnc2)C)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)c1cnccc1C
• InChI: InChI=1S/C18H17FN2O3/c1-11-5-6-20-8-14(11)17(22)21-9-15(16(10-21)18(23)24)12-3-2-4-13(19)7-12/h2-8,15-16H,9-10H2,1H3,(H,23,24)/t15-,16+/m0/s1
• InChIKey: DGNJROYNXYNMNA-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-fluorophenyl)-1-(4-methylpyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(3-fluorophenyl)-1-(4-methylpyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-fluorophenyl)-1-[(4-methylpyridin-3-yl)carbonyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8356922
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46777272
• LogD (pH = 7.4): -1.1492485
• Log P: 1.1806315
• 摩尔折射率: 86.224 cm^3
• 极化性: 32.333176 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.68
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3