N-[(3R,4S)-4-cyclopropyl-1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-3-yl]-3-hydroxypropanamide

• ChemBase ID: 847494
• Molecular Formular: C18H25FN2O3
• Molecular Mass: 336.4011032
• Monoisotopic Mass: 336.18492089
• SMILES: [C@H]1([C@@H](NC(=O)CCO)CN(C1)CCOc1ccc(F)cc1)C1CC1
• Canonical SMILES: OCCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)CCOc1ccc(cc1)F
• InChI: InChI=1S/C18H25FN2O3/c19-14-3-5-15(6-4-14)24-10-8-21-11-16(13-1-2-13)17(12-21)20-18(23)7-9-22/h3-6,13,16-17,22H,1-2,7-12H2,(H,20,23)/t16-,17+/m1/s1
• InChIKey: WTUFPNOVUUJHIG-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-3-yl]-3-hydroxypropanamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-3-yl]-3-hydroxypropanamide
• Synonyms: N-{(3R*,4S*)-4-cyclopropyl-1-[2-(4-fluorophenoxy)ethyl]-3-pyrrolidinyl}-3-hydroxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.168359
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6995771
• LogD (pH = 7.4): 0.06250375
• Log P: 1.1139358
• Molar Refractivity: 88.8823 cm^3
• Polarizability: 34.692738 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.01
• LOG S: -2.52
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 8