{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}(1-methoxypropan-2-yl)amine

• ChemBase ID: 727667
• Molecular Formular: C12H21N3O
• Molecular Mass: 223.31464
• Monoisotopic Mass: 223.16846231
• SMILES: C1(CC1)(Cn1cncc1)CNC(COC)C
• Canonical SMILES: COCC(NCC1(CC1)Cn1cncc1)C
• InChI: InChI=1S/C12H21N3O/c1-11(7-16-2)14-8-12(3-4-12)9-15-6-5-13-10-15/h5-6,10-11,14H,3-4,7-9H2,1-2H3
• InChIKey: GJRCSFMKESPRTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}(1-methoxypropan-2-yl)amine
• IUPAC Traditional name: {[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}(1-methoxypropan-2-yl)amine
• Synonyms: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-1-methoxypropan-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.0872915
• LogD (pH = 7.4): -1.7698681
• Log P: 0.6515569
• Molar Refractivity: 63.9187 cm^3
• Polarizability: 25.123821 Å^3
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.68
• LOG S: -0.41
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 7