N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-3-(4-fluorophenyl)propanamide

• ChemBase ID: 394265
• Molecular Formular: C18H25FN2O2
• Molecular Mass: 320.4017032
• Monoisotopic Mass: 320.19000627
• SMILES: [C@H]1([C@@H](NC(=O)CCc2ccc(F)cc2)CN(C1)CCO)C1CC1
• Canonical SMILES: OCCN1C[C@@H]([C@H](C1)C1CC1)NC(=O)CCc1ccc(cc1)F
• InChI: InChI=1S/C18H25FN2O2/c19-15-6-1-13(2-7-15)3-8-18(23)20-17-12-21(9-10-22)11-16(17)14-4-5-14/h1-2,6-7,14,16-17,22H,3-5,8-12H2,(H,20,23)/t16-,17+/m1/s1
• InChIKey: ASPTYSJNYZSFIM-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-3-(4-fluorophenyl)propanamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-3-(4-fluorophenyl)propanamide
• Synonyms: N-[(3R*,4S*)-4-cyclopropyl-1-(2-hydroxyethyl)-3-pyrrolidinyl]-3-(4-fluorophenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.932138
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.325835
• LogD (pH = 7.4): 0.40193912
• Log P: 1.6389279
• Molar Refractivity: 87.5437 cm^3
• Polarizability: 33.988487 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.92
• LOG S: -3.18
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 7