(3S,4R)-4-(3-fluorophenyl)-1-(3-methyloxetane-3-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 626026
• 分子式: C16H18FNO4
• 平均质量: 307.3168232
• 单一同位素质量: 307.12198628
• SMILES: N1(C(=O)C2(COC2)C)C[C@H]([C@@H](C1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)C1(C)COC1
• InChI: InChI=1S/C16H18FNO4/c1-16(8-22-9-16)15(21)18-6-12(13(7-18)14(19)20)10-3-2-4-11(17)5-10/h2-5,12-13H,6-9H2,1H3,(H,19,20)/t12-,13+/m0/s1
• InChIKey: DBQGEZXCYFVNLO-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-fluorophenyl)-1-(3-methyloxetane-3-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(3-fluorophenyl)-1-(3-methyloxetane-3-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-fluorophenyl)-1-[(3-methyloxetan-3-yl)carbonyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1782823
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.09657078
• LogD (pH = 7.4): -1.8054258
• Log P: 1.2426896
• 摩尔折射率: 76.4109 cm^3
• 极化性: 29.471128 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.47
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 3