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

• ChemBase ID: 450080
• Molecular Formular: C24H31N3O3
• Molecular Mass: 409.52124
• Monoisotopic Mass: 409.23654187
• SMILES: C(=O)(c1c(onc1C)C)N1[C@@H]2[C@@H](CN(C(=O)CCCc3ccccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CC[C@H]2[C@@H](C1)CCCN2C(=O)c1c(C)noc1C)CCCc1ccccc1
• InChI: InChI=1S/C24H31N3O3/c1-17-23(18(2)30-25-17)24(29)27-14-7-11-20-16-26(15-13-21(20)27)22(28)12-6-10-19-8-4-3-5-9-19/h3-5,8-9,20-21H,6-7,10-16H2,1-2H3/t20-,21+/m1/s1
• InChIKey: OITPXCNUEOZWJH-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3942425
• LogD (pH = 7.4): 2.394252
• Log P: 2.394252
• Molar Refractivity: 117.045 cm^3
• Polarizability: 44.127975 Å^3
• Polar Surface Area: 66.65 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: 2.0
• LOG S: -4.7
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 5