3-({3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl}methyl)pyridin-2-amine

• ChemBase ID: 850141
• Molecular Formular: C17H28N4
• Molecular Mass: 288.43102
• Monoisotopic Mass: 288.23139692
• SMILES: c1(c(nccc1)N)CN1CCC2(CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC2(CC1)CCCN(CC2)Cc1cccnc1N
• InChI: InChI=1S/C17H28N4/c1-20-11-6-17(7-12-20)5-3-10-21(13-8-17)14-15-4-2-9-19-16(15)18/h2,4,9H,3,5-8,10-14H2,1H3,(H2,18,19)
• InChIKey: SVTXZRGNQYYZQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl}methyl)pyridin-2-amine
• IUPAC Traditional name: 3-({3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl}methyl)pyridin-2-amine
• Synonyms: 3-[(3-methyl-3,9-diazaspiro[5.6]dodec-9-yl)methyl]pyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.1862693
• LogD (pH = 7.4): -2.7206216
• Log P: 1.5876064
• Molar Refractivity: 89.7493 cm^3
• Polarizability: 34.279354 Å^3
• Polar Surface Area: 45.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.73
• LOG S: -1.77
• Polar Surface Area: 45.39 Å^2
• Rotatable Bonds: 2