(4aR,8aR)-1-(naphthalene-1-carbonyl)-6-(pyridine-4-carbonyl)-decahydro-1,6-naphthyridine

• ChemBase ID: 840016
• Molecular Formular: C25H25N3O2
• Molecular Mass: 399.4849
• Monoisotopic Mass: 399.19467706
• SMILES: N1(C(=O)c2c3c(ccc2)cccc3)[C@H]2[C@@H](CN(C(=O)c3ccncc3)CC2)CCC1
• Canonical SMILES: O=C(c1cccc2c1cccc2)N1CCC[C@H]2[C@H]1CCN(C2)C(=O)c1ccncc1
• InChI: InChI=1S/C25H25N3O2/c29-24(19-10-13-26-14-11-19)27-16-12-23-20(17-27)7-4-15-28(23)25(30)22-9-3-6-18-5-1-2-8-21(18)22/h1-3,5-6,8-11,13-14,20,23H,4,7,12,15-17H2/t20-,23-/m1/s1
• InChIKey: DDDHBCDANPDZLD-NFBKMPQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-1-(naphthalene-1-carbonyl)-6-(pyridine-4-carbonyl)-decahydro-1,6-naphthyridine
• IUPAC Traditional name: (4aR,8aR)-1-(naphthalene-1-carbonyl)-6-(pyridine-4-carbonyl)-octahydro-1,6-naphthyridine
• Synonyms: (4aR*,8aR*)-6-isonicotinoyl-1-(1-naphthoyl)decahydro-1,6-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5984087
• LogD (pH = 7.4): 2.6012406
• Log P: 2.6012769
• Molar Refractivity: 116.9017 cm^3
• Polarizability: 45.48262 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.31
• LOG S: -4.71
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 2