7-methyl-3-(3-phenylbutyl)-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase ID: 537866
• Molecular Formular: C20H31N3O
• Molecular Mass: 329.47964
• Monoisotopic Mass: 329.24671263
• SMILES: C12(C(=O)NCCCN1C)CCN(CC2)CCC(c1ccccc1)C
• Canonical SMILES: CN1CCCNC(=O)C21CCN(CC2)CCC(c1ccccc1)C
• InChI: InChI=1S/C20H31N3O/c1-17(18-7-4-3-5-8-18)9-14-23-15-10-20(11-16-23)19(24)21-12-6-13-22(20)2/h3-5,7-8,17H,6,9-16H2,1-2H3,(H,21,24)
• InChIKey: CKXDBLVXMIMRJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-3-(3-phenylbutyl)-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC Traditional name: 7-methyl-3-(3-phenylbutyl)-3,7,11-triazaspiro[5.6]dodecan-12-one
• Synonyms: 7-methyl-3-(3-phenylbutyl)-3,7,11-triazaspiro[5.6]dodecan-12-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.532689
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.550443
• LogD (pH = 7.4): -0.40054518
• Log P: 1.9729964
• Molar Refractivity: 99.6961 cm^3
• Polarizability: 38.854233 Å^3
• Polar Surface Area: 35.58 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: 2.65
• LOG S: -3.87
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4