(3S,4R)-1-(3-chloro-4-fluorobenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 343853
• 分子式: C19H17ClFNO4
• 平均质量: 377.7939832
• 单一同位素质量: 377.08301393
• SMILES: N1(C(=O)c2cc(c(cc2)F)Cl)C[C@H]([C@@H](C1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C19H17ClFNO4/c1-26-13-4-2-3-11(7-13)14-9-22(10-15(14)19(24)25)18(23)12-5-6-17(21)16(20)8-12/h2-8,14-15H,9-10H2,1H3,(H,24,25)/t14-,15+/m0/s1
• InChIKey: AOVHJTCUCGFNCW-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8882322
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5264952
• LogD (pH = 7.4): -0.07609383
• Log P: 3.14354
• 摩尔折射率: 94.6077 cm^3
• 极化性: 35.935623 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.49
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4