(3S,4R)-1-(4-chloro-3-fluorobenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 855736
• 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)Cl)F)C[C@H]([C@@H](C1)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1ccc(c(c1)F)Cl
• InChI: InChI=1S/C19H17ClFNO4/c1-26-17-5-3-2-4-12(17)13-9-22(10-14(13)19(24)25)18(23)11-6-7-15(20)16(21)8-11/h2-8,13-14H,9-10H2,1H3,(H,24,25)/t13-,14+/m0/s1
• InChIKey: ALNAEDKBBIKENE-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(4-chloro-3-fluorobenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(4-chloro-3-fluorobenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(4-chloro-3-fluorobenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 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

JChem

• 里宾斯基五规则: true
• Acid pKa: 3.8912432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5293994
• LogD (pH = 7.4): -0.07455544
• Log P: 3.14354
• 摩尔折射率: 94.6077 cm^3
• 极化性: 35.938114 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4