N-[(3R,4S)-4-cyclopropyl-1-(5,6-dimethylpyrazin-2-yl)pyrrolidin-3-yl]oxane-4-carboxamide

• ChemBase ID: 457841
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: N1(c2nc(c(nc2)C)C)C[C@@H]([C@@H](NC(=O)C2CCOCC2)C1)C1CC1
• Canonical SMILES: O=C(C1CCOCC1)N[C@H]1CN(C[C@@H]1C1CC1)c1cnc(c(n1)C)C
• InChI: InChI=1S/C19H28N4O2/c1-12-13(2)21-18(9-20-12)23-10-16(14-3-4-14)17(11-23)22-19(24)15-5-7-25-8-6-15/h9,14-17H,3-8,10-11H2,1-2H3,(H,22,24)/t16-,17+/m1/s1
• InChIKey: WICSGDJIEITISG-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-(5,6-dimethylpyrazin-2-yl)pyrrolidin-3-yl]oxane-4-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-(5,6-dimethylpyrazin-2-yl)pyrrolidin-3-yl]oxane-4-carboxamide
• Synonyms: N-[(3R*,4S*)-4-cyclopropyl-1-(5,6-dimethyl-2-pyrazinyl)-3-pyrrolidinyl]tetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3142805
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6408904
• LogD (pH = 7.4): 0.6413922
• Log P: 0.64139855
• Molar Refractivity: 96.144 cm^3
• Polarizability: 36.874916 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.87
• LOG S: -3.31
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4