2-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide

• ChemBase ID: 432797
• Molecular Formular: C18H25FN2O2
• Molecular Mass: 320.4017032
• Monoisotopic Mass: 320.19000627
• SMILES: [C@@]1(C2CC2)([C@@H](CN(C1)CC(=O)NCCc1ccc(F)cc1)C)O
• Canonical SMILES: O=C(CN1C[C@H]([C@](C1)(O)C1CC1)C)NCCc1ccc(cc1)F
• InChI: InChI=1S/C18H25FN2O2/c1-13-10-21(12-18(13,23)15-4-5-15)11-17(22)20-9-8-14-2-6-16(19)7-3-14/h2-3,6-7,13,15,23H,4-5,8-12H2,1H3,(H,20,22)/t13-,18+/m1/s1
• InChIKey: YPIJPXRQOFRJBM-ACJLOTCBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
• IUPAC Traditional name: 2-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
• Synonyms: 2-[(3R*,4R*)-3-cyclopropyl-3-hydroxy-4-methyl-1-pyrrolidinyl]-N-[2-(4-fluorophenyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.912693
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0164596
• LogD (pH = 7.4): 0.75629264
• Log P: 1.6824919
• Molar Refractivity: 87.4825 cm^3
• Polarizability: 33.988377 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.49
• LOG S: -3.66
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6