(3S,4R)-4-(4-fluorophenyl)-1-[(3-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 504234
• 分子式: C19H20FNO4
• 平均质量: 345.3648032
• 单一同位素质量: 345.13763635
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cc(c(cc1)OC)O)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: COc1ccc(cc1O)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccc(cc1)F
• InChI: InChI=1S/C19H20FNO4/c1-25-18-7-2-12(8-17(18)22)9-21-10-15(16(11-21)19(23)24)13-3-5-14(20)6-4-13/h2-8,15-16,22H,9-11H2,1H3,(H,23,24)/t15-,16+/m0/s1
• InChIKey: FLXKQISMFBKTBI-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(4-fluorophenyl)-1-[(3-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(4-fluorophenyl)-1-[(3-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(4-fluorophenyl)-1-(3-hydroxy-4-methoxybenzyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0649686
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.14831752
• LogD (pH = 7.4): 0.13697334
• Log P: 0.148867
• 摩尔折射率: 91.4547 cm^3
• 极化性: 35.089874 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.08
• LOG S: -5.57
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 5