9-(4-methylnaphthalene-1-carbonyl)-3,9-diazaspiro[5.6]dodecane

• ChemBase ID: 671030
• Molecular Formular: C22H28N2O
• Molecular Mass: 336.47052
• Monoisotopic Mass: 336.22016353
• SMILES: C(=O)(c1c2c(c(cc1)C)cccc2)N1CCC2(CCC1)CCNCC2
• Canonical SMILES: O=C(c1ccc(c2c1cccc2)C)N1CCCC2(CC1)CCNCC2
• InChI: InChI=1S/C22H28N2O/c1-17-7-8-20(19-6-3-2-5-18(17)19)21(25)24-15-4-9-22(12-16-24)10-13-23-14-11-22/h2-3,5-8,23H,4,9-16H2,1H3
• InChIKey: RHITVVBFKMASGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(4-methylnaphthalene-1-carbonyl)-3,9-diazaspiro[5.6]dodecane
• IUPAC Traditional name: 9-(4-methylnaphthalene-1-carbonyl)-3,9-diazaspiro[5.6]dodecane
• Synonyms: 9-(4-methyl-1-naphthoyl)-3,9-diazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.28524768
• LogD (pH = 7.4): 0.7584035
• Log P: 3.5161932
• Molar Refractivity: 103.4181 cm^3
• Polarizability: 40.983284 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.32
• LOG S: -4.49
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1