3-[(3R,4S)-3-[2-(3-fluorophenoxy)acetamido]-4-propylpyrrolidin-1-yl]propanoic acid

• ChemBase编号: 826758
• 分子式: C18H25FN2O4
• 平均质量: 352.4005032
• 单一同位素质量: 352.17983551
• SMILES: N1(C[C@H](NC(=O)COc2cc(F)ccc2)[C@H](C1)CCC)CCC(=O)O
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)COc1cccc(c1)F)CCC(=O)O
• InChI: InChI=1S/C18H25FN2O4/c1-2-4-13-10-21(8-7-18(23)24)11-16(13)20-17(22)12-25-15-6-3-5-14(19)9-15/h3,5-6,9,13,16H,2,4,7-8,10-12H2,1H3,(H,20,22)(H,23,24)/t13-,16-/m0/s1
• InChIKey: FMIFPPRNJWZLSE-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-3-[2-(3-fluorophenoxy)acetamido]-4-propylpyrrolidin-1-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-3-[2-(3-fluorophenoxy)acetamido]-4-propylpyrrolidin-1-yl]propanoic acid
• 别名: 3-((3R*,4S*)-3-{[(3-fluorophenoxy)acetyl]amino}-4-propyl-1-pyrrolidinyl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.6095269
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8289807
• LogD (pH = 7.4): -0.83232385
• Log P: -0.8260541
• 摩尔折射率: 90.5292 cm^3
• 极化性: 35.351177 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.69
• LOG S: -4.07
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 9