8-cyclobutanecarbonyl-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 839322
• Molecular Formular: C21H28N2O3
• Molecular Mass: 356.45862
• Monoisotopic Mass: 356.20999277
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)C1CCC1)CC2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)C(=O)C1CCC1
• InChI: InChI=1S/C21H28N2O3/c1-26-18-7-2-4-16(12-18)14-23-15-21(13-19(23)24)8-10-22(11-9-21)20(25)17-5-3-6-17/h2,4,7,12,17H,3,5-6,8-11,13-15H2,1H3
• InChIKey: OVLHOUWBZUJNBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-cyclobutanecarbonyl-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-cyclobutanecarbonyl-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-(cyclobutylcarbonyl)-2-(3-methoxybenzyl)-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6482046
• LogD (pH = 7.4): 1.6482052
• Log P: 1.6482052
• Molar Refractivity: 99.8964 cm^3
• Polarizability: 38.858223 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.2
• LOG S: -3.68
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4