N-[(3R,4S)-1-acetyl-4-(propan-2-yl)pyrrolidin-3-yl]-4-(4-fluorophenyl)butanamide

• ChemBase ID: 716473
• Molecular Formular: C19H27FN2O2
• Molecular Mass: 334.4282832
• Monoisotopic Mass: 334.20565633
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)CCCc1ccc(F)cc1)C(C)C)C(=O)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)CCCc1ccc(cc1)F)C(=O)C)C
• InChI: InChI=1S/C19H27FN2O2/c1-13(2)17-11-22(14(3)23)12-18(17)21-19(24)6-4-5-15-7-9-16(20)10-8-15/h7-10,13,17-18H,4-6,11-12H2,1-3H3,(H,21,24)/t17-,18+/m1/s1
• InChIKey: FFDHPKJTENYDNA-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-acetyl-4-(propan-2-yl)pyrrolidin-3-yl]-4-(4-fluorophenyl)butanamide
• IUPAC Traditional name: N-[(3R,4S)-1-acetyl-4-isopropylpyrrolidin-3-yl]-4-(4-fluorophenyl)butanamide
• Synonyms: N-[(3R*,4S*)-1-acetyl-4-isopropyl-3-pyrrolidinyl]-4-(4-fluorophenyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.114725
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4642186
• LogD (pH = 7.4): 2.4642189
• Log P: 2.4642189
• Molar Refractivity: 91.9258 cm^3
• Polarizability: 35.620777 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.61
• LOG S: -3.87
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6