(4aS,8aR)-6-{2-[4-(hydroxymethyl)phenyl]acetyl}-1-(2-methylpropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 706004
• Molecular Formular: C21H30N2O3
• Molecular Mass: 358.4745
• Monoisotopic Mass: 358.22564283
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cc3ccc(cc3)CO)CC2)CCC1=O)CC(C)C
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CC(C)C
• InChI: InChI=1S/C21H30N2O3/c1-15(2)12-23-19-9-10-22(13-18(19)7-8-20(23)25)21(26)11-16-3-5-17(14-24)6-4-16/h3-6,15,18-19,24H,7-14H2,1-2H3/t18-,19+/m0/s1
• InChIKey: ASWZIBYOFJJPKJ-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-{2-[4-(hydroxymethyl)phenyl]acetyl}-1-(2-methylpropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-{2-[4-(hydroxymethyl)phenyl]acetyl}-1-(2-methylpropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-{[4-(hydroxymethyl)phenyl]acetyl}-1-isobutyloctahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.00748
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2536216
• LogD (pH = 7.4): 1.2536223
• Log P: 1.2536223
• Molar Refractivity: 101.9037 cm^3
• Polarizability: 39.523174 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.76
• LOG S: -3.32
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5