methyl 8-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(naphthalen-2-ylmethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase ID: 422721
• Molecular Formular: C29H36N4O4
• Molecular Mass: 504.62054
• Monoisotopic Mass: 504.27365565
• SMILES: C12(N(C(=O)CC1C(=O)OC)OCc1cc3c(cc1)cccc3)CCN(Cc1c(n(nc1C)CC)C)CC2
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)Cc1c(C)nn(c1C)CC)OCc1ccc2c(c1)cccc2
• InChI: InChI=1S/C29H36N4O4/c1-5-32-21(3)25(20(2)30-32)18-31-14-12-29(13-15-31)26(28(35)36-4)17-27(34)33(29)37-19-22-10-11-23-8-6-7-9-24(23)16-22/h6-11,16,26H,5,12-15,17-19H2,1-4H3
• InChIKey: LRUQGSJKTFCXKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 8-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(naphthalen-2-ylmethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC Traditional name: methyl 8-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(naphthalen-2-ylmethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• Synonyms: methyl 8-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-naphthylmethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 8
• H Acceptors: 6
• H Donor: 0
• Log P: 3.58
• LOG S: -5.93

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: false
• Acid pKa: 18.857113
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.20838757
• LogD (pH = 7.4): 1.9827571
• Log P: 2.8243132
• Molar Refractivity: 153.7691 cm^3
• Polarizability: 56.18187 Å^3
• Polar Surface Area: 76.9 Å^2