4-[2-(2-methoxy-4-methylphenoxy)ethyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 528027
• Molecular Formular: C21H33N3O3
• Molecular Mass: 375.50502
• Monoisotopic Mass: 375.25219193
• SMILES: C12(N(CCN(C1)CCOc1c(cc(cc1)C)OC)C)CCN(C(=O)CC2)C
• Canonical SMILES: COc1cc(C)ccc1OCCN1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C21H33N3O3/c1-17-5-6-18(19(15-17)26-4)27-14-13-24-12-11-23(3)21(16-24)8-7-20(25)22(2)10-9-21/h5-6,15H,7-14,16H2,1-4H3
• InChIKey: DCOGQJWSBGVDDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2-methoxy-4-methylphenoxy)ethyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 4-[2-(2-methoxy-4-methylphenoxy)ethyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 4-[2-(2-methoxy-4-methylphenoxy)ethyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.5781422
• LogD (pH = 7.4): 0.07334826
• Log P: 1.5531261
• Molar Refractivity: 107.7056 cm^3
• Polarizability: 42.032234 Å^3
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.85
• LOG S: -3.52
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 5