(4aR,8aR)-6-(3-methoxybenzoyl)-1-(3-phenylbutyl)-decahydro-1,6-naphthyridine

• ChemBase ID: 594698
• Molecular Formular: C26H34N2O2
• Molecular Mass: 406.56036
• Monoisotopic Mass: 406.26202834
• SMILES: N1(C(=O)c2cc(OC)ccc2)C[C@@H]2[C@H](N(CCC(c3ccccc3)C)CCC2)CC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CC[C@@H]2[C@@H](C1)CCCN2CCC(c1ccccc1)C
• InChI: InChI=1S/C26H34N2O2/c1-20(21-8-4-3-5-9-21)13-16-27-15-7-11-23-19-28(17-14-25(23)27)26(29)22-10-6-12-24(18-22)30-2/h3-6,8-10,12,18,20,23,25H,7,11,13-17,19H2,1-2H3/t20?,23-,25-/m1/s1
• InChIKey: KMNXLVGJBOAVEA-ALRSMIOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-6-(3-methoxybenzoyl)-1-(3-phenylbutyl)-decahydro-1,6-naphthyridine
• IUPAC Traditional name: (4aR,8aR)-6-(3-methoxybenzoyl)-1-(3-phenylbutyl)-octahydro-1,6-naphthyridine
• Synonyms: (4aR*,8aR*)-6-(3-methoxybenzoyl)-1-(3-phenylbutyl)decahydro-1,6-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8738531
• LogD (pH = 7.4): 1.7687516
• Log P: 4.3354545
• Molar Refractivity: 122.6471 cm^3
• Polarizability: 47.381535 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.7
• LOG S: -4.81
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5