(4aR,8aS)-1-[5-(methoxymethyl)furan-2-carbonyl]-6-[4-(trifluoromethyl)benzoyl]-decahydro-1,6-naphthyridine

• ChemBase ID: 436014
• Molecular Formular: C23H25F3N2O4
• Molecular Mass: 450.4508096
• Monoisotopic Mass: 450.17664195
• SMILES: N1(C(=O)c2oc(cc2)COC)[C@@H]2[C@@H](CN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)CCC1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C23H25F3N2O4/c1-31-14-18-8-9-20(32-18)22(30)28-11-2-3-16-13-27(12-10-19(16)28)21(29)15-4-6-17(7-5-15)23(24,25)26/h4-9,16,19H,2-3,10-14H2,1H3/t16-,19+/m1/s1
• InChIKey: IDBNFEFKTWHUSG-APWZRJJASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aS)-1-[5-(methoxymethyl)furan-2-carbonyl]-6-[4-(trifluoromethyl)benzoyl]-decahydro-1,6-naphthyridine
• IUPAC Traditional name: (4aR,8aS)-1-[5-(methoxymethyl)furan-2-carbonyl]-6-[4-(trifluoromethyl)benzoyl]-octahydro-1,6-naphthyridine
• Synonyms: (4aR*,8aS*)-1-[5-(methoxymethyl)-2-furoyl]-6-[4-(trifluoromethyl)benzoyl]decahydro-1,6-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5633452
• LogD (pH = 7.4): 2.5633454
• Log P: 2.5633454
• Molar Refractivity: 112.4176 cm^3
• Polarizability: 41.29477 Å^3
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.21
• LOG S: -5.5
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 3