1-[(4aR,8aS)-1-(furan-2-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-2-(4-methoxyphenyl)ethan-1-one

• ChemBase ID: 409526
• Molecular Formular: C22H26N2O4
• Molecular Mass: 382.45284
• Monoisotopic Mass: 382.18925732
• SMILES: N1(C(=O)c2occc2)[C@@H]2[C@@H](CN(C(=O)Cc3ccc(cc3)OC)CC2)CCC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)N1CC[C@H]2[C@@H](C1)CCCN2C(=O)c1ccco1
• InChI: InChI=1S/C22H26N2O4/c1-27-18-8-6-16(7-9-18)14-21(25)23-12-10-19-17(15-23)4-2-11-24(19)22(26)20-5-3-13-28-20/h3,5-9,13,17,19H,2,4,10-12,14-15H2,1H3/t17-,19+/m1/s1
• InChIKey: ZJRPYQUMVDYXEE-MJGOQNOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aR,8aS)-1-(furan-2-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-2-(4-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-[(4aR,8aS)-1-(furan-2-carbonyl)-octahydro-1,6-naphthyridin-6-yl]-2-(4-methoxyphenyl)ethanone
• Synonyms: (4aR*,8aS*)-1-(2-furoyl)-6-[(4-methoxyphenyl)acetyl]decahydro-1,6-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7122132
• LogD (pH = 7.4): 1.7122133
• Log P: 1.7122133
• Molar Refractivity: 105.5139 cm^3
• Polarizability: 40.32728 Å^3
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.34
• LOG S: -3.47
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 3