(3S,4R)-4-(4-fluorophenyl)-1-(2-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 728144
• 分子式: C21H20FNO5
• 平均质量: 385.3856032
• 单一同位素质量: 385.13255097
• SMILES: c1(c2c(oc1C)CCCC2=O)C(=O)N1C[C@H]([C@@H](C1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1c(C)oc2c1C(=O)CCC2
• InChI: InChI=1S/C21H20FNO5/c1-11-18(19-16(24)3-2-4-17(19)28-11)20(25)23-9-14(15(10-23)21(26)27)12-5-7-13(22)8-6-12/h5-8,14-15H,2-4,9-10H2,1H3,(H,26,27)/t14-,15+/m0/s1
• InChIKey: KITHJKCBFIRLHL-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(4-fluorophenyl)-1-(2-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(4-fluorophenyl)-1-(2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(4-fluorophenyl)-1-[(2-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)carbonyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.3089232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8927491
• LogD (pH = 7.4): -0.8475336
• Log P: 2.1089458
• 摩尔折射率: 99.303 cm^3
• 极化性: 36.869625 Å^3
• 极化表面积: 87.82 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: 5
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.79
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 3