2-methylpropyl 9-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate

• ChemBase ID: 400788
• Molecular Formular: C20H34N4O2
• Molecular Mass: 362.50956
• Monoisotopic Mass: 362.26817635
• SMILES: c1(n(c(nc1)C)C)CN1CCC2(CCN(C(=O)OCC(C)C)CC2)CC1
• Canonical SMILES: CC(COC(=O)N1CCC2(CC1)CCN(CC2)Cc1cnc(n1C)C)C
• InChI: InChI=1S/C20H34N4O2/c1-16(2)15-26-19(25)24-11-7-20(8-12-24)5-9-23(10-6-20)14-18-13-21-17(3)22(18)4/h13,16H,5-12,14-15H2,1-4H3
• InChIKey: DQSLWGBOUBAZIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl 9-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
• IUPAC Traditional name: 2-methylpropyl 9-[(2,3-dimethylimidazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
• Synonyms: isobutyl 9-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.6828803
• LogD (pH = 7.4): 0.77540886
• Log P: 1.8339392
• Molar Refractivity: 104.1 cm^3
• Polarizability: 40.259525 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.34
• LOG S: -1.98
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 5