(3S,4R)-4-(3-fluorophenyl)-1-[(3E)-hex-3-enoyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 651815
• 分子式: C17H20FNO3
• 平均质量: 305.3440032
• 单一同位素质量: 305.14272173
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)C/C=C/CC)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: CC/C=C/CC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)F
• InChI: InChI=1S/C17H20FNO3/c1-2-3-4-8-16(20)19-10-14(15(11-19)17(21)22)12-6-5-7-13(18)9-12/h3-7,9,14-15H,2,8,10-11H2,1H3,(H,21,22)/b4-3+/t14-,15+/m0/s1
• InChIKey: UZEDKCZBPSKANK-NMONBKHDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-fluorophenyl)-1-[(3E)-hex-3-enoyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(3-fluorophenyl)-1-[(3E)-hex-3-enoyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-fluorophenyl)-1-[(3E)-hex-3-enoyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2462087
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2402563
• LogD (pH = 7.4): -0.48617837
• Log P: 2.5153122
• 摩尔折射率: 82.2157 cm^3
• 极化性: 31.026606 Å^3
• 极化表面积: 57.61 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: 3
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.12
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5