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

• ChemBase编号: 466123
• 分子式: C17H21FN2O4
• 平均质量: 336.3580432
• 单一同位素质量: 336.14853538
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CN1CCOCC1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CN1CCOCC1
• InChI: InChI=1S/C17H21FN2O4/c18-13-3-1-2-12(8-13)14-9-20(10-15(14)17(22)23)16(21)11-19-4-6-24-7-5-19/h1-3,8,14-15H,4-7,9-11H2,(H,22,23)/t14-,15+/m0/s1
• InChIKey: QVYDKVWBUSBLBP-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9715734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3776449
• LogD (pH = 7.4): -2.6400182
• Log P: -1.2701961
• 摩尔折射率: 85.1727 cm^3
• 极化性: 32.824944 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.68
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4