(3S,4R)-4-(4-fluorophenyl)-1-{[3-(morpholin-4-yl)phenyl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 856888
• 分子式: C22H25FN2O3
• 平均质量: 384.4439032
• 单一同位素质量: 384.18492089
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cc(N2CCOCC2)ccc1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN(C[C@H]1C(=O)O)Cc1cccc(c1)N1CCOCC1
• InChI: InChI=1S/C22H25FN2O3/c23-18-6-4-17(5-7-18)20-14-24(15-21(20)22(26)27)13-16-2-1-3-19(12-16)25-8-10-28-11-9-25/h1-7,12,20-21H,8-11,13-15H2,(H,26,27)/t20-,21+/m0/s1
• InChIKey: YYMDILBNLFZWGG-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(4-fluorophenyl)-1-{[3-(morpholin-4-yl)phenyl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(4-fluorophenyl)-1-{[3-(morpholin-4-yl)phenyl]methyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(4-fluorophenyl)-1-(3-morpholin-4-ylbenzyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.389186
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.49682337
• LogD (pH = 7.4): 0.49817798
• Log P: 0.49897367
• 摩尔折射率: 106.5137 cm^3
• 极化性: 40.411125 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -5.99
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5