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

• ChemBase编号: 544075
• 分子式: C18H15ClFNO3
• 平均质量: 347.7680032
• 单一同位素质量: 347.07244925
• SMILES: N1(C(=O)c2ccc(cc2)Cl)C[C@H]([C@@H](C1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)F
• InChI: InChI=1S/C18H15ClFNO3/c19-13-6-4-11(5-7-13)17(22)21-9-15(16(10-21)18(23)24)12-2-1-3-14(20)8-12/h1-8,15-16H,9-10H2,(H,23,24)/t15-,16+/m0/s1
• InChIKey: AXFLGRQEMWGISB-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(4-chlorobenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(4-chlorobenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(4-chlorobenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9539144
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7474319
• LogD (pH = 7.4): 0.1163048
• Log P: 3.301211
• 摩尔折射率: 88.1445 cm^3
• 极化性: 33.360455 Å^3
• 极化表面积: 57.61 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: 3
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.08
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3