N-[(3R,4S)-1-(3-fluoropyridin-2-yl)-4-propylpyrrolidin-3-yl]oxane-4-carboxamide

• ChemBase ID: 570129
• Molecular Formular: C18H26FN3O2
• Molecular Mass: 335.4163432
• Monoisotopic Mass: 335.20090531
• SMILES: N1(c2ncccc2F)C[C@H](NC(=O)C2CCOCC2)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C1CCOCC1)c1ncccc1F
• InChI: InChI=1S/C18H26FN3O2/c1-2-4-14-11-22(17-15(19)5-3-8-20-17)12-16(14)21-18(23)13-6-9-24-10-7-13/h3,5,8,13-14,16H,2,4,6-7,9-12H2,1H3,(H,21,23)/t14-,16-/m0/s1
• InChIKey: AWWXMAOCPPPOFC-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(3-fluoropyridin-2-yl)-4-propylpyrrolidin-3-yl]oxane-4-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-1-(3-fluoropyridin-2-yl)-4-propylpyrrolidin-3-yl]oxane-4-carboxamide
• Synonyms: N-[(3R*,4S*)-1-(3-fluoro-2-pyridinyl)-4-propyl-3-pyrrolidinyl]tetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.800758
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3438718
• LogD (pH = 7.4): 2.360097
• Log P: 2.3603082
• Molar Refractivity: 91.1889 cm^3
• Polarizability: 34.648415 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.58
• LOG S: -3.85
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5