(4aS,8aR)-6-(3-chlorobenzoyl)-1-(2-methylpropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 329703
• Molecular Formular: C19H25ClN2O2
• Molecular Mass: 348.867
• Monoisotopic Mass: 348.16045573
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3cc(Cl)ccc3)CC2)CCC1=O)CC(C)C
• Canonical SMILES: CC(CN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cccc(c1)Cl)C
• InChI: InChI=1S/C19H25ClN2O2/c1-13(2)11-22-17-8-9-21(12-15(17)6-7-18(22)23)19(24)14-4-3-5-16(20)10-14/h3-5,10,13,15,17H,6-9,11-12H2,1-2H3/t15-,17+/m0/s1
• InChIKey: BQNMZOLWTRMWRI-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-(3-chlorobenzoyl)-1-(2-methylpropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-(3-chlorobenzoyl)-1-(2-methylpropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-(3-chlorobenzoyl)-1-isobutyloctahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6448505
• LogD (pH = 7.4): 2.6448514
• Log P: 2.6448514
• Molar Refractivity: 95.8412 cm^3
• Polarizability: 36.887764 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.74
• LOG S: -4.08
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3