3-benzyl-8-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 734547
• Molecular Formular: C27H33N3O6
• Molecular Mass: 495.56742
• Monoisotopic Mass: 495.23693579
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cc3c(c(c1)OC)OCO3)CC2)CCCOC)Cc1ccccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc(OC)c2c(c1)OCO2)Cc1ccccc1
• InChI: InChI=1S/C27H33N3O6/c1-33-14-6-11-30-26(32)29(18-20-7-4-3-5-8-20)25(31)27(30)9-12-28(13-10-27)17-21-15-22(34-2)24-23(16-21)35-19-36-24/h3-5,7-8,15-16H,6,9-14,17-19H2,1-2H3
• InChIKey: RPXPEJLBSUTXBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-8-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-benzyl-8-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-benzyl-8-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.23132397
• LogD (pH = 7.4): 1.5253528
• Log P: 2.1795776
• Molar Refractivity: 133.6946 cm^3
• Polarizability: 52.047577 Å^3
• Polar Surface Area: 80.78 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.52
• LOG S: -2.07
• Polar Surface Area: 80.78 Å^2
• Rotatable Bonds: 7