1-[(4aR,8aS)-1-(4-tert-butylbenzoyl)-decahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one

• ChemBase ID: 700413
• Molecular Formular: C28H36N2O3
• Molecular Mass: 448.59704
• Monoisotopic Mass: 448.27259302
• SMILES: N1(C(=O)c2ccc(C(C)(C)C)cc2)[C@@H]2[C@@H](CN(C(=O)CCOc3ccccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CC[C@H]2[C@@H](C1)CCCN2C(=O)c1ccc(cc1)C(C)(C)C)CCOc1ccccc1
• InChI: InChI=1S/C28H36N2O3/c1-28(2,3)23-13-11-21(12-14-23)27(32)30-17-7-8-22-20-29(18-15-25(22)30)26(31)16-19-33-24-9-5-4-6-10-24/h4-6,9-14,22,25H,7-8,15-20H2,1-3H3/t22-,25+/m1/s1
• InChIKey: FZLCSFRWTVQFNR-RDGATRHJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aR,8aS)-1-(4-tert-butylbenzoyl)-decahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one
• IUPAC Traditional name: 1-[(4aR,8aS)-1-(4-tert-butylbenzoyl)-octahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one
• Synonyms: (4aR*,8aS*)-1-(4-tert-butylbenzoyl)-6-(3-phenoxypropanoyl)decahydro-1,6-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.27427
• LogD (pH = 7.4): 4.2742705
• Log P: 4.2742705
• Molar Refractivity: 131.2653 cm^3
• Polarizability: 50.7285 Å^3
• Polar Surface Area: 49.85 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: 4.78
• LOG S: -5.95
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6