3-benzyl-8-(cyclohexylmethyl)-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 356728
• Molecular Formular: C25H37N3O3
• Molecular Mass: 427.57958
• Monoisotopic Mass: 427.28349206
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC1CCCCC1)CCCOC)Cc1ccccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)CC1CCCCC1)Cc1ccccc1
• InChI: InChI=1S/C25H37N3O3/c1-31-18-8-15-28-24(30)27(20-22-11-6-3-7-12-22)23(29)25(28)13-16-26(17-14-25)19-21-9-4-2-5-10-21/h3,6-7,11-12,21H,2,4-5,8-10,13-20H2,1H3
• InChIKey: RGFUXSZFLWACDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-8-(cyclohexylmethyl)-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-benzyl-8-(cyclohexylmethyl)-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-benzyl-8-(cyclohexylmethyl)-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.3502881
• LogD (pH = 7.4): 0.60717714
• Log P: 3.1038256
• Molar Refractivity: 122.5969 cm^3
• Polarizability: 47.764828 Å^3
• Polar Surface Area: 53.09 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: 3.66
• LOG S: -4.13
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 7