3-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase ID: 733764
• Molecular Formular: C21H32N2O2
• Molecular Mass: 344.49098
• Monoisotopic Mass: 344.24637827
• SMILES: c1(cc(ccc1OC)C(C)C)CN1CCC2(CC1)CCC(=O)NCC2
• Canonical SMILES: COc1ccc(cc1CN1CCC2(CC1)CCNC(=O)CC2)C(C)C
• InChI: InChI=1S/C21H32N2O2/c1-16(2)17-4-5-19(25-3)18(14-17)15-23-12-9-21(10-13-23)7-6-20(24)22-11-8-21/h4-5,14,16H,6-13,15H2,1-3H3,(H,22,24)
• InChIKey: HDCQVCAPJBZLCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 3-[(5-isopropyl-2-methoxyphenyl)methyl]-3,9-diazaspiro[5.6]dodecan-10-one
• Synonyms: 3-(5-isopropyl-2-methoxybenzyl)-3,9-diazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.443195
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2034002
• LogD (pH = 7.4): 1.4283876
• Log P: 2.951509
• Molar Refractivity: 102.2751 cm^3
• Polarizability: 39.827454 Å^3
• Polar Surface Area: 41.57 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: 2.38
• LOG S: -3.74
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4