N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase ID: 681269
• Molecular Formular: C16H27N3O2
• Molecular Mass: 293.40448
• Monoisotopic Mass: 293.21032712
• SMILES: n1(c(ncc1)C)CCN(C1CC2(OCC1)CCOCC2)C
• Canonical SMILES: CN(C1CCOC2(C1)CCOCC2)CCn1ccnc1C
• InChI: InChI=1S/C16H27N3O2/c1-14-17-6-7-19(14)9-8-18(2)15-3-10-21-16(13-15)4-11-20-12-5-16/h6-7,15H,3-5,8-13H2,1-2H3
• InChIKey: NXTPLLVAQSMEJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC Traditional name: N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
• Synonyms: 1,9-dioxaspiro[5.5]undec-4-yl(methyl)[2-(2-methyl-1H-imidazol-1-yl)ethyl]amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 0.54
• LOG S: -1.92
• Polar Surface Area: 39.52 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -4.2099905
• LogD (pH = 7.4): -2.3052642
• Log P: 0.06630202
• Molar Refractivity: 83.2099 cm^3
• Polarizability: 32.38022 Å^3
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 4