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

• ChemBase ID: 421233
• Molecular Formular: C28H37N3O2
• Molecular Mass: 447.61228
• Monoisotopic Mass: 447.28857744
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(CC2=CC[C@@H]3C([C@H]2C3)(C)C)CC1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1NC(C(=O)N1C1Cc2c(C1)cccc2)(C)C1CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C28H37N3O2/c1-27(2)22-9-8-20(24(27)16-22)17-30-12-10-21(11-13-30)28(3)25(32)31(26(33)29-28)23-14-18-6-4-5-7-19(18)15-23/h4-8,21-24H,9-17H2,1-3H3,(H,29,33)/t22-,24-,28?/m0/s1
• InChIKey: JEBINKFECXZPDP-HHLZILCFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.636559
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7338026
• LogD (pH = 7.4): 2.1646142
• Log P: 4.057842
• Molar Refractivity: 131.2536 cm^3
• Polarizability: 50.90171 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.93
• LOG S: -6.63
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4