N-[(3R,4S)-1-[(5-methylpyrazin-2-yl)methyl]-4-propylpyrrolidin-3-yl]oxane-4-carboxamide

• ChemBase ID: 634347
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: N1(C[C@H](NC(=O)C2CCOCC2)[C@H](C1)CCC)Cc1ncc(nc1)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C1CCOCC1)Cc1cnc(cn1)C
• InChI: InChI=1S/C19H30N4O2/c1-3-4-16-11-23(12-17-10-20-14(2)9-21-17)13-18(16)22-19(24)15-5-7-25-8-6-15/h9-10,15-16,18H,3-8,11-13H2,1-2H3,(H,22,24)/t16-,18-/m0/s1
• InChIKey: YLSXPQYALJPSAL-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-[(5-methylpyrazin-2-yl)methyl]-4-propylpyrrolidin-3-yl]oxane-4-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-1-[(5-methylpyrazin-2-yl)methyl]-4-propylpyrrolidin-3-yl]oxane-4-carboxamide
• Synonyms: N-{(3R*,4S*)-1-[(5-methyl-2-pyrazinyl)methyl]-4-propyl-3-pyrrolidinyl}tetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.334975
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8707468
• LogD (pH = 7.4): 0.3535516
• Log P: 0.45167112
• Molar Refractivity: 96.6855 cm^3
• Polarizability: 38.052704 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.32
• LOG S: -3.31
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6