(2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 391979
• 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](N([C@@H](C1)C(=O)O)C)c1c(F)cccc1)C(=O)N1CCOCC1
• Canonical SMILES: OC(=O)[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)C(=O)N1CCOCC1
• InChI: InChI=1S/C17H21FN2O4/c1-19-14(17(22)23)10-12(16(21)20-6-8-24-9-7-20)15(19)11-4-2-3-5-13(11)18/h2-5,12,14-15H,6-10H2,1H3,(H,22,23)/t12-,14-,15-/m0/s1
• InChIKey: SOZIFVNBNPGFLK-QEJZJMRPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-5-(2-fluorophenyl)-1-methyl-4-(morpholin-4-ylcarbonyl)pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.475873
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7147758
• LogD (pH = 7.4): -1.724018
• Log P: -1.7147676
• 摩尔折射率: 84.6342 cm^3
• 极化性: 32.82292 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.0
• LOG S: -4.58
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3