(2S)-2-amino-1-{6-methyl-5-[5-(piperidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl}propan-1-one

• ChemBase ID: 462042
• Molecular Formular: C20H28N6O2
• Molecular Mass: 384.47532
• Monoisotopic Mass: 384.22737417
• SMILES: c1(nc(on1)CN1CCCCC1)c1c2c(CN(C(=O)[C@@H](N)C)CC2)cnc1C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2c1noc(n1)CN1CCCCC1)C)[C@@H](N)C
• InChI: InChI=1S/C20H28N6O2/c1-13(21)20(27)26-9-6-16-15(11-26)10-22-14(2)18(16)19-23-17(28-24-19)12-25-7-4-3-5-8-25/h10,13H,3-9,11-12,21H2,1-2H3/t13-/m0/s1
• InChIKey: ZVXGOJJSLUHFSR-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-1-{6-methyl-5-[5-(piperidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl}propan-1-one
• IUPAC Traditional name: (2S)-2-amino-1-{6-methyl-5-[5-(piperidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl}propan-1-one
• Synonyms: (2S)-1-[6-methyl-5-[5-(1-piperidinylmethyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2,7-naphthyridin-2(1H)-yl]-1-oxo-2-propanamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 4
• H Acceptors: 7
• H Donor: 1
• Log P: -0.02
• LOG S: -3.3

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.7683523
• LogD (pH = 7.4): -0.4426773
• Log P: 0.9015639
• Molar Refractivity: 118.5086 cm^3
• Polarizability: 41.488186 Å^3
• Polar Surface Area: 101.38 Å^2