N-tert-butyl-7-[(3-methoxyphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase ID: 674060
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: C12(C(=O)N(Cc3cc(OC)ccc3)CCC2)CN(C(=O)NC(C)(C)C)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)C(=O)NC(C)(C)C
• InChI: InChI=1S/C21H31N3O3/c1-20(2,3)22-19(26)24-12-10-21(15-24)9-6-11-23(18(21)25)14-16-7-5-8-17(13-16)27-4/h5,7-8,13H,6,9-12,14-15H2,1-4H3,(H,22,26)
• InChIKey: ZGDQQNWNJBRCMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-7-[(3-methoxyphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC Traditional name: N-tert-butyl-7-[(3-methoxyphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• Synonyms: N-(tert-butyl)-7-(3-methoxybenzyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.116667
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8798645
• LogD (pH = 7.4): 1.8798648
• Log P: 1.8798649
• Molar Refractivity: 105.327 cm^3
• Polarizability: 40.725018 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.24
• LOG S: -4.93
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3