(3S,4R)-4-(3-fluorophenyl)-1-(5-methoxyfuran-2-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 532869
• 分子式: C17H16FNO5
• 平均质量: 333.3110432
• 单一同位素质量: 333.10125084
• SMILES: N1(C(=O)c2oc(cc2)OC)C[C@H]([C@@H](C1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: COc1ccc(o1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)F
• InChI: InChI=1S/C17H16FNO5/c1-23-15-6-5-14(24-15)16(20)19-8-12(13(9-19)17(21)22)10-3-2-4-11(18)7-10/h2-7,12-13H,8-9H2,1H3,(H,21,22)/t12-,13+/m0/s1
• InChIKey: XXMHZUOGSYIGAH-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-fluorophenyl)-1-(5-methoxyfuran-2-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(3-fluorophenyl)-1-(5-methoxyfuran-2-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-fluorophenyl)-1-(5-methoxy-2-furoyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1021414
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.27733344
• LogD (pH = 7.4): -1.408559
• Log P: 1.6890328
• 摩尔折射率: 81.4471 cm^3
• 极化性: 30.969446 Å^3
• 极化表面积: 79.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.9
• 极化表面积: 79.98 Å^2
• 可自由旋转的化学键: 4