(4aS,8aR)-1-(2-aminoethyl)-6-[(3-phenyl-1,2-oxazol-5-yl)methyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 706708
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: N1([C@H]2[C@H](CN(Cc3cc(no3)c3ccccc3)CC2)CCC1=O)CCN
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C20H26N4O2/c21-9-11-24-19-8-10-23(13-16(19)6-7-20(24)25)14-17-12-18(22-26-17)15-4-2-1-3-5-15/h1-5,12,16,19H,6-11,13-14,21H2/t16-,19+/m0/s1
• InChIKey: HUMAFLUVUVTOSC-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(2-aminoethyl)-6-[(3-phenyl-1,2-oxazol-5-yl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(2-aminoethyl)-6-[(3-phenyl-1,2-oxazol-5-yl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(2-aminoethyl)-6-[(3-phenylisoxazol-5-yl)methyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.8028145
• LogD (pH = 7.4): -1.8422331
• Log P: 0.9605463
• Molar Refractivity: 100.9966 cm^3
• Polarizability: 40.326126 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.74
• LOG S: -2.42
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 5