(4aR,8aS)-1-[2-(4-methoxyphenyl)ethyl]-6-(4-methylbenzoyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 495857
• Molecular Formular: C25H30N2O3
• Molecular Mass: 406.5173
• Monoisotopic Mass: 406.22564283
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)c3ccc(cc3)C)CC2)CCC1=O)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C25H30N2O3/c1-18-3-7-20(8-4-18)25(29)26-15-14-23-21(17-26)9-12-24(28)27(23)16-13-19-5-10-22(30-2)11-6-19/h3-8,10-11,21,23H,9,12-17H2,1-2H3/t21-,23+/m1/s1
• InChIKey: VWBCBMPUSXWKBP-GGAORHGYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aS)-1-[2-(4-methoxyphenyl)ethyl]-6-(4-methylbenzoyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aR,8aS)-1-[2-(4-methoxyphenyl)ethyl]-6-(4-methylbenzoyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aR*,8aS*)-1-[2-(4-methoxyphenyl)ethyl]-6-(4-methylbenzoyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1653876
• LogD (pH = 7.4): 3.1653879
• Log P: 3.165388
• Molar Refractivity: 118.1642 cm^3
• Polarizability: 45.200787 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.12
• LOG S: -4.16
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4