(3S,4R)-4-(3-fluorophenyl)-1-[2-(2-oxoazepan-1-yl)acetyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 413360
• Molecular Formular: C19H23FN2O4
• Molecular Mass: 362.3953232
• Monoisotopic Mass: 362.16418545
• SMILES: [C@@H]1([C@@H](CN(C(=O)CN2C(=O)CCCCC2)C1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CN1CCCCCC1=O
• InChI: InChI=1S/C19H23FN2O4/c20-14-6-4-5-13(9-14)15-10-22(11-16(15)19(25)26)18(24)12-21-8-3-1-2-7-17(21)23/h4-6,9,15-16H,1-3,7-8,10-12H2,(H,25,26)/t15-,16+/m0/s1
• InChIKey: WGMODTOZTOZNIA-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(3-fluorophenyl)-1-[2-(2-oxoazepan-1-yl)acetyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(3-fluorophenyl)-1-[2-(2-oxoazepan-1-yl)acetyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(3-fluorophenyl)-1-[(2-oxoazepan-1-yl)acetyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.155961
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.28292528
• LogD (pH = 7.4): -1.9854078
• Log P: 1.0775251
• Molar Refractivity: 92.4667 cm^3
• Polarizability: 35.50121 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.92
• LOG S: -3.48
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4