8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3-methoxypropyl)-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 847593
• Molecular Formular: C28H35N5O3
• Molecular Mass: 489.6092
• Monoisotopic Mass: 489.27399001
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(nn(c1)C)C)CC2)CCCOC)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(nc1C)C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C28H35N5O3/c1-21-25(19-30(2)29-21)20-31-14-11-28(12-15-31)26(34)32(27(35)33(28)13-6-16-36-3)18-22-9-10-23-7-4-5-8-24(23)17-22/h4-5,7-10,17,19H,6,11-16,18,20H2,1-3H3
• InChIKey: AHIXMYJKLVNWEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3-methoxypropyl)-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(3-methoxypropyl)-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3-methoxypropyl)-3-(2-naphthylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.44224522
• LogD (pH = 7.4): 1.3303658
• Log P: 2.2627225
• Molar Refractivity: 151.4096 cm^3
• Polarizability: 54.86639 Å^3
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.47
• LOG S: -4.67
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 7