8-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 397996
• Molecular Formular: C28H41N5O3
• Molecular Mass: 495.65684
• Monoisotopic Mass: 495.3209402
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(n(nc1C)CC)C)CC2)CCC(C)C)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1c(C)nn(c1C)CC)CCC(C)C
• InChI: InChI=1S/C28H41N5O3/c1-7-33-22(5)25(21(4)29-33)19-30-15-12-28(13-16-30)26(34)31(27(35)32(28)14-11-20(2)3)18-23-9-8-10-24(17-23)36-6/h8-10,17,20H,7,11-16,18-19H2,1-6H3
• InChIKey: RIBXZQJUEZHTHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(3-methoxybenzyl)-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.39869842
• LogD (pH = 7.4): 2.151278
• Log P: 3.2698774
• Molar Refractivity: 153.8342 cm^3
• Polarizability: 54.63873 Å^3
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.58
• LOG S: -4.92
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 6