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

• ChemBase编号: 716619
• 分子式: C19H18FNO4
• 平均质量: 343.3489232
• 单一同位素质量: 343.12198628
• SMILES: N1(C(=O)c2ccc(cc2)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(cc1)F
• InChI: InChI=1S/C19H18FNO4/c1-25-17-5-3-2-4-14(17)15-10-21(11-16(15)19(23)24)18(22)12-6-8-13(20)9-7-12/h2-9,15-16H,10-11H2,1H3,(H,23,24)/t15-,16+/m0/s1
• InChIKey: SMNQBCWDTMHQNL-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9920602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0223848
• LogD (pH = 7.4): -0.6241137
• Log P: 2.5394952
• 摩尔折射率: 89.8029 cm^3
• 极化性: 33.979397 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: 2.06
• LOG S: -3.46
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4