1-{7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecan-3-yl}-3-phenoxypropan-1-one

• ChemBase ID: 679118
• Molecular Formular: C20H31N3O2
• Molecular Mass: 345.47904
• Monoisotopic Mass: 345.24162725
• SMILES: C12(N(CCCN(C2)C)C)CCN(C(=O)CCOc2ccccc2)CC1
• Canonical SMILES: CN1CCCN(C2(C1)CCN(CC2)C(=O)CCOc1ccccc1)C
• InChI: InChI=1S/C20H31N3O2/c1-21-12-6-13-22(2)20(17-21)10-14-23(15-11-20)19(24)9-16-25-18-7-4-3-5-8-18/h3-5,7-8H,6,9-17H2,1-2H3
• InChIKey: KNUYHZFMFPQGPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecan-3-yl}-3-phenoxypropan-1-one
• IUPAC Traditional name: 1-{7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecan-3-yl}-3-phenoxypropan-1-one
• Synonyms: 7,11-dimethyl-3-(3-phenoxypropanoyl)-3,7,11-triazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.9359143
• LogD (pH = 7.4): -1.5168884
• Log P: 1.0286343
• Molar Refractivity: 101.177 cm^3
• Polarizability: 39.5943 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.46
• LOG S: -3.82
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 4