(4aS,8aR)-1-(2-aminoethyl)-6-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 633080
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccc(n3nccc3)cc2)CCC1=O)CCN
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C20H27N5O/c21-9-13-24-19-8-12-23(15-17(19)4-7-20(24)26)14-16-2-5-18(6-3-16)25-11-1-10-22-25/h1-3,5-6,10-11,17,19H,4,7-9,12-15,21H2/t17-,19+/m0/s1
• InChIKey: HKNYZWHZSOFLAR-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.4387536
• LogD (pH = 7.4): -2.6715128
• Log P: 0.7287426
• Molar Refractivity: 103.2746 cm^3
• Polarizability: 40.47045 Å^3
• Polar Surface Area: 67.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.17
• LOG S: -2.78
• Polar Surface Area: 67.39 Å^2
• Rotatable Bonds: 5