1-(2-phenylethyl)-8-{[4-(propan-2-yl)phenyl]methyl}-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 471874
• Molecular Formular: C31H36N4O2
• Molecular Mass: 496.64314
• Monoisotopic Mass: 496.28382641
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)C(C)C)CCc1ccccc1)Cc1cnccc1
• Canonical SMILES: CC(c1ccc(cc1)CN1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)Cc1cccnc1)C
• InChI: InChI=1S/C31H36N4O2/c1-24(2)28-12-10-26(11-13-28)22-33-19-15-31(16-20-33)29(36)34(23-27-9-6-17-32-21-27)30(37)35(31)18-14-25-7-4-3-5-8-25/h3-13,17,21,24H,14-16,18-20,22-23H2,1-2H3
• InChIKey: ACLSRAWDHVQRBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-phenylethyl)-8-{[4-(propan-2-yl)phenyl]methyl}-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-[(4-isopropylphenyl)methyl]-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-(4-isopropylbenzyl)-1-(2-phenylethyl)-3-(3-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6045662
• LogD (pH = 7.4): 3.3622828
• Log P: 4.7415023
• Molar Refractivity: 146.9571 cm^3
• Polarizability: 56.816288 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.62
• LOG S: -5.96
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 7