1-[(4aR,8aS)-1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-decahydro-1,6-naphthyridin-6-yl]-2-phenylethan-1-one

• ChemBase ID: 846150
• Molecular Formular: C26H36N2O
• Molecular Mass: 392.57684
• Monoisotopic Mass: 392.28276378
• SMILES: [C@H]12C(=CC[C@H](C1(C)C)C2)CN1[C@@H]2[C@@H](CN(C(=O)Cc3ccccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CC[C@H]2[C@@H](C1)CCCN2CC1=CC[C@H]2C[C@@H]1C2(C)C)Cc1ccccc1
• InChI: InChI=1S/C26H36N2O/c1-26(2)22-11-10-20(23(26)16-22)17-27-13-6-9-21-18-28(14-12-24(21)27)25(29)15-19-7-4-3-5-8-19/h3-5,7-8,10,21-24H,6,9,11-18H2,1-2H3/t21-,22+,23+,24+/m1/s1
• InChIKey: MISNNUFHYXNKTC-SBFWRKJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aR,8aS)-1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-decahydro-1,6-naphthyridin-6-yl]-2-phenylethan-1-one
• IUPAC Traditional name: 1-[(4aR,8aS)-1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone
• Synonyms: (4aR,8aS)-1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-6-(phenylacetyl)decahydro-1,6-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.33089256
• LogD (pH = 7.4): 1.40067
• Log P: 3.7680364
• Molar Refractivity: 119.9538 cm^3
• Polarizability: 46.771576 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.94
• LOG S: -4.33
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4