1-[(4aR,8aS)-1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-4-phenylbutan-1-one

• ChemBase ID: 569116
• Molecular Formular: C29H33N3O3
• Molecular Mass: 471.59062
• Monoisotopic Mass: 471.25219193
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CN(C(=O)CCCc4ccccc4)CC3)CCC2)c(noc1C)c1ccccc1
• Canonical SMILES: O=C(N1CC[C@H]2[C@@H](C1)CCCN2C(=O)c1c(C)onc1c1ccccc1)CCCc1ccccc1
• InChI: InChI=1S/C29H33N3O3/c1-21-27(28(30-35-21)23-13-6-3-7-14-23)29(34)32-18-9-15-24-20-31(19-17-25(24)32)26(33)16-8-12-22-10-4-2-5-11-22/h2-7,10-11,13-14,24-25H,8-9,12,15-20H2,1H3/t24-,25+/m1/s1
• InChIKey: VGJKRZFSXPUVNS-RPBOFIJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aR,8aS)-1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-4-phenylbutan-1-one
• IUPAC Traditional name: 1-[(4aR,8aS)-1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-octahydro-1,6-naphthyridin-6-yl]-4-phenylbutan-1-one
• Synonyms: (4aR*,8aS*)-1-[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]-6-(4-phenylbutanoyl)decahydro-1,6-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.295956
• LogD (pH = 7.4): 4.2959576
• Log P: 4.2959576
• Molar Refractivity: 137.2177 cm^3
• Polarizability: 53.316948 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.83
• LOG S: -6.01
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 6