3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 701072
• Molecular Formular: C25H32N4O4
• Molecular Mass: 452.54598
• Monoisotopic Mass: 452.24235552
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccncc1)CCCOC)Cc1ccc(cc1)OC
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccncc1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C25H32N4O4/c1-32-17-3-14-29-24(31)28(19-20-4-6-22(33-2)7-5-20)23(30)25(29)10-15-27(16-11-25)18-21-8-12-26-13-9-21/h4-9,12-13H,3,10-11,14-19H2,1-2H3
• InChIKey: HMMKADZCWCDZQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-(4-methoxybenzyl)-1-(3-methoxypropyl)-8-(4-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 0
• Log P: 1.39
• LOG S: -2.44

JChem

• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.3695506
• LogD (pH = 7.4): 0.40542498
• Log P: 1.3386717
• Molar Refractivity: 125.7708 cm^3
• Polarizability: 48.662415 Å^3
• Polar Surface Area: 75.21 Å^2