(4aR,8aS)-1-(cyclohexylmethyl)-6-(naphthalen-2-ylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 405661
• Molecular Formular: C26H34N2O
• Molecular Mass: 390.56096
• Monoisotopic Mass: 390.26711372
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2cc3c(cc2)cccc3)CCC1=O)CC1CCCCC1
• Canonical SMILES: O=C1CC[C@H]2[C@@H](N1CC1CCCCC1)CCN(C2)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C26H34N2O/c29-26-13-12-24-19-27(17-21-10-11-22-8-4-5-9-23(22)16-21)15-14-25(24)28(26)18-20-6-2-1-3-7-20/h4-5,8-11,16,20,24-25H,1-3,6-7,12-15,17-19H2/t24-,25+/m1/s1
• InChIKey: UJQAVEYAHPUVQE-RPBOFIJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aS)-1-(cyclohexylmethyl)-6-(naphthalen-2-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aR,8aS)-1-(cyclohexylmethyl)-6-(naphthalen-2-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aR*,8aS*)-1-(cyclohexylmethyl)-6-(2-naphthylmethyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2460359
• LogD (pH = 7.4): 2.7222579
• Log P: 4.543668
• Molar Refractivity: 119.1583 cm^3
• Polarizability: 47.92919 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 5.71
• LOG S: -3.96
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4