8-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 364916
• Molecular Formular: C31H38N4O2
• Molecular Mass: 498.65902
• Monoisotopic Mass: 498.29947648
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC1=CC[C@@H]3C([C@H]1C3)(C)C)CC2)CCc1ccccc1)Cc1ncccc1
• Canonical SMILES: O=C1N(Cc2ccccn2)C(=O)C2(N1CCc1ccccc1)CCN(CC2)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C31H38N4O2/c1-30(2)25-12-11-24(27(30)20-25)21-33-18-14-31(15-19-33)28(36)34(22-26-10-6-7-16-32-26)29(37)35(31)17-13-23-8-4-3-5-9-23/h3-11,16,25,27H,12-15,17-22H2,1-2H3/t25-,27-/m0/s1
• InChIKey: HDAJVULVPNEZHD-BDYUSTAISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-1-(2-phenylethyl)-3-(2-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 0
• Log P: 4.57
• LOG S: -5.87

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.54810643
• LogD (pH = 7.4): 1.9887432
• Log P: 3.892959
• Molar Refractivity: 145.8672 cm^3
• Polarizability: 56.64705 Å^3
• Polar Surface Area: 56.75 Å^2