(3S,4R)-4-(3-fluorophenyl)-1-(6-methoxyhexanoyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 411838
• 分子式: C18H24FNO4
• 平均质量: 337.3858632
• 单一同位素质量: 337.16893647
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCCCCOC)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: COCCCCCC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)F
• InChI: InChI=1S/C18H24FNO4/c1-24-9-4-2-3-8-17(21)20-11-15(16(12-20)18(22)23)13-6-5-7-14(19)10-13/h5-7,10,15-16H,2-4,8-9,11-12H2,1H3,(H,22,23)/t15-,16+/m0/s1
• InChIKey: YYEOPUWKXOCQPY-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-fluorophenyl)-1-(6-methoxyhexanoyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(3-fluorophenyl)-1-(6-methoxyhexanoyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-fluorophenyl)-1-(6-methoxyhexanoyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2826843
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8429114
• LogD (pH = 7.4): -0.89185226
• Log P: 2.0836818
• 摩尔折射率: 87.779 cm^3
• 极化性: 33.835087 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.39
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 8