5-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl}-2-methoxyphenol

• ChemBase ID: 864461
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: C12(N(CCN(C2)C)C)CCN(C(=O)c2cc(c(cc2)OC)O)CC1
• Canonical SMILES: COc1ccc(cc1O)C(=O)N1CCC2(CC1)CN(C)CCN2C
• InChI: InChI=1S/C18H27N3O3/c1-19-10-11-20(2)18(13-19)6-8-21(9-7-18)17(23)14-4-5-16(24-3)15(22)12-14/h4-5,12,22H,6-11,13H2,1-3H3
• InChIKey: GEUQDXKSXSDRNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl}-2-methoxyphenol
• IUPAC Traditional name: 5-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl}-2-methoxyphenol
• Synonyms: 5-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undec-9-yl)carbonyl]-2-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.451487
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5807223
• LogD (pH = 7.4): -0.9755373
• Log P: 0.13916457
• Molar Refractivity: 94.7647 cm^3
• Polarizability: 36.298187 Å^3
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.42
• LOG S: -1.99
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 2