6-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 328368
• Molecular Formular: C27H38N2O
• Molecular Mass: 406.60342
• Monoisotopic Mass: 406.29841385
• SMILES: C12(C(C1)C(=O)NCCCc1ccccc1)CCN(CC1=CC[C@@H]3C([C@H]1C3)(C)C)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)CC1=CC[C@H]2C[C@@H]1C2(C)C)NCCCc1ccccc1
• InChI: InChI=1S/C27H38N2O/c1-26(2)22-11-10-21(23(26)17-22)19-29-15-12-27(13-16-29)18-24(27)25(30)28-14-6-9-20-7-4-3-5-8-20/h3-5,7-8,10,22-24H,6,9,11-19H2,1-2H3,(H,28,30)/t22-,23-,24?/m0/s1
• InChIKey: HLJSHAIJJUYFOB-NTZARQNWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: 6-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.850277
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.95825166
• LogD (pH = 7.4): 2.352649
• Log P: 4.300524
• Molar Refractivity: 124.5147 cm^3
• Polarizability: 48.618618 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.94
• LOG S: -5.4
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7