3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-8-(quinolin-5-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 330905
• Molecular Formular: C29H34N4O3
• Molecular Mass: 486.60526
• Monoisotopic Mass: 486.26309097
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c3c(nccc3)ccc1)CC2)CC(C)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cccc2c1cccn2)CC(C)C
• InChI: InChI=1S/C29H34N4O3/c1-21(2)18-33-28(35)32(19-22-9-11-24(36-3)12-10-22)27(34)29(33)13-16-31(17-14-29)20-23-6-4-8-26-25(23)7-5-15-30-26/h4-12,15,21H,13-14,16-20H2,1-3H3
• InChIKey: YRLBSBWTUVYOSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-8-(quinolin-5-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-8-(quinolin-5-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-isobutyl-3-(4-methoxybenzyl)-8-(5-quinolinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.69009095
• LogD (pH = 7.4): 2.2275448
• Log P: 3.9453177
• Molar Refractivity: 139.6843 cm^3
• Polarizability: 55.486343 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.86
• LOG S: -4.4
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 5