4-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 460377
• Molecular Formular: C22H35N3O2
• Molecular Mass: 373.5322
• Monoisotopic Mass: 373.27292738
• SMILES: C12(N(CCN(Cc3cc(ccc3OC)C(C)C)C1)C)CCN(C(=O)CC2)C
• Canonical SMILES: COc1ccc(cc1CN1CCN(C2(C1)CCC(=O)N(CC2)C)C)C(C)C
• InChI: InChI=1S/C22H35N3O2/c1-17(2)18-6-7-20(27-5)19(14-18)15-25-13-12-24(4)22(16-25)9-8-21(26)23(3)11-10-22/h6-7,14,17H,8-13,15-16H2,1-5H3
• InChIKey: QJQIUVPNKGMNTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 4-[(5-isopropyl-2-methoxyphenyl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 4-(5-isopropyl-2-methoxybenzyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Polarizability: 43.196487 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7650886
• LogD (pH = 7.4): 0.8868832
• Log P: 2.3651373
• Molar Refractivity: 110.9156 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 2.53
• LOG S: -4.08