3-[(3R,4S)-3-acetamido-4-propylpyrrolidin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide

• ChemBase ID: 633528
• Molecular Formular: C19H28FN3O2
• Molecular Mass: 349.4429232
• Monoisotopic Mass: 349.21655537
• SMILES: N1(C[C@H](NC(=O)C)[C@H](C1)CCC)CCC(=O)NCc1ccc(F)cc1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C)CCC(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C19H28FN3O2/c1-3-4-16-12-23(13-18(16)22-14(2)24)10-9-19(25)21-11-15-5-7-17(20)8-6-15/h5-8,16,18H,3-4,9-13H2,1-2H3,(H,21,25)(H,22,24)/t16-,18-/m0/s1
• InChIKey: PIRQDRNJEINTDI-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-3-acetamido-4-propylpyrrolidin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide
• IUPAC Traditional name: 3-[(3R,4S)-3-acetamido-4-propylpyrrolidin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide
• Synonyms: 3-[(3R*,4S*)-3-(acetylamino)-4-propyl-1-pyrrolidinyl]-N-(4-fluorobenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.013215
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6872194
• LogD (pH = 7.4): -0.10718154
• Log P: 1.5275996
• Molar Refractivity: 95.8986 cm^3
• Polarizability: 37.14768 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.6
• LOG S: -3.11
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 8