(3S,4R)-4-(4-fluorophenyl)-1-[2-(morpholin-4-yl)ethyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 644749
• 分子式: C17H23FN2O3
• 平均质量: 322.3745232
• 单一同位素质量: 322.16927083
• SMILES: [C@@H]1([C@@H](CN(C1)CCN1CCOCC1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN(C[C@H]1C(=O)O)CCN1CCOCC1
• InChI: InChI=1S/C17H23FN2O3/c18-14-3-1-13(2-4-14)15-11-20(12-16(15)17(21)22)6-5-19-7-9-23-10-8-19/h1-4,15-16H,5-12H2,(H,21,22)/t15-,16+/m0/s1
• InChIKey: IGWRZKGTTONDKR-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(4-fluorophenyl)-1-[2-(morpholin-4-yl)ethyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(4-fluorophenyl)-1-[2-(morpholin-4-yl)ethyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3311968
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3300827
• LogD (pH = 7.4): -1.3168964
• Log P: -1.3154588
• 摩尔折射率: 85.4916 cm^3
• 极化性: 33.07473 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: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -4.79
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5