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

• ChemBase ID: 519720
• Molecular Formular: C23H31N5O3
• Molecular Mass: 425.52394
• Monoisotopic Mass: 425.24268988
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(nn(c1)C)C)CC2)CC)Cc1cc(OC)ccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(nc1C)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H31N5O3/c1-5-28-22(30)27(14-18-7-6-8-20(13-18)31-4)21(29)23(28)9-11-26(12-10-23)16-19-15-25(3)24-17(19)2/h6-8,13,15H,5,9-12,14,16H2,1-4H3
• InChIKey: FMBYUOUYMWRDOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-[(1,3-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-ethyl-3-(3-methoxybenzyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2455696
• LogD (pH = 7.4): 0.5270413
• Log P: 1.459398
• Molar Refractivity: 130.2623 cm^3
• Polarizability: 45.52061 Å^3
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.38
• LOG S: -3.31
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 4