5-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)-5-(3-methylbutyl)imidazolidine-2,4-dione

• ChemBase ID: 484310
• Molecular Formular: C23H37N3O2
• Molecular Mass: 387.55878
• Monoisotopic Mass: 387.28857744
• SMILES: N1C(=O)C(NC1=O)(CCC(C)C)C1CCN(CC2=CC[C@@H]3C([C@H]2C3)(C)C)CC1
• Canonical SMILES: CC(CCC1(NC(=O)NC1=O)C1CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C)C
• InChI: InChI=1S/C23H37N3O2/c1-15(2)7-10-23(20(27)24-21(28)25-23)17-8-11-26(12-9-17)14-16-5-6-18-13-19(16)22(18,3)4/h5,15,17-19H,6-14H2,1-4H3,(H2,24,25,27,28)/t18-,19-,23?/m0/s1
• InChIKey: WCERACANFPAAOR-GVLQVIKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)-5-(3-methylbutyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)-5-(3-methylbutyl)imidazolidine-2,4-dione
• Synonyms: 5-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-piperidinyl)-5-(3-methylbutyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.235873
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.11048037
• LogD (pH = 7.4): 1.5664619
• Log P: 3.1334138
• Molar Refractivity: 112.2841 cm^3
• Polarizability: 43.87656 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.38
• LOG S: -4.49
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5