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

• ChemBase ID: 447865
• Molecular Formular: C27H35N3O3
• Molecular Mass: 449.5851
• Monoisotopic Mass: 449.267842
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCCc1ccccc1)CCCOC)Cc1ccccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)CCCc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C27H35N3O3/c1-33-21-9-18-30-26(32)29(22-24-12-6-3-7-13-24)25(31)27(30)15-19-28(20-16-27)17-8-14-23-10-4-2-5-11-23/h2-7,10-13H,8-9,14-22H2,1H3
• InChIKey: RQGWOEQFYPGXEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.10720406
• LogD (pH = 7.4): 1.5063233
• Log P: 3.4472454
• Molar Refractivity: 130.8205 cm^3
• Polarizability: 50.647587 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.48
• LOG S: -4.59
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 9