3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-{1-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase ID: 346108
• Molecular Formular: C29H36N4O2
• Molecular Mass: 472.62174
• Monoisotopic Mass: 472.28382641
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cc3c(N(CCC3)C)cc2)CC1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1NC(C(=O)N1C1Cc2c(C1)cccc2)(C)C1CCN(CC1)Cc1ccc2c(c1)CCCN2C
• InChI: InChI=1S/C29H36N4O2/c1-29(27(34)33(28(35)30-29)25-17-21-6-3-4-7-22(21)18-25)24-11-14-32(15-12-24)19-20-9-10-26-23(16-20)8-5-13-31(26)2/h3-4,6-7,9-10,16,24-25H,5,8,11-15,17-19H2,1-2H3,(H,30,35)
• InChIKey: NFWKPOBPIVRWMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-{1-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC Traditional name: 3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-{1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• Synonyms: 3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-{1-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-4-piperidinyl}-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.697032
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1954982
• LogD (pH = 7.4): 2.8726158
• Log P: 4.3353486
• Molar Refractivity: 139.9697 cm^3
• Polarizability: 53.315758 Å^3
• Polar Surface Area: 55.89 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: 4.39
• LOG S: -7.02
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 4