2-[(2-aminopyridin-3-yl)methyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 744431
• Molecular Formular: C16H24N4O2
• Molecular Mass: 304.38736
• Monoisotopic Mass: 304.18992603
• SMILES: C12(C(=O)N(CCC2)CCO)CN(Cc2c(nccc2)N)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)Cc1cccnc1N
• InChI: InChI=1S/C16H24N4O2/c17-14-13(3-1-6-18-14)11-19-8-5-16(12-19)4-2-7-20(9-10-21)15(16)22/h1,3,6,21H,2,4-5,7-12H2,(H2,17,18)
• InChIKey: HZUDRAKPLWZGQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-aminopyridin-3-yl)methyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-[(2-aminopyridin-3-yl)methyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-[(2-amino-3-pyridinyl)methyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.574232
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.5277562
• LogD (pH = 7.4): -1.8902816
• Log P: -0.27569124
• Molar Refractivity: 86.3629 cm^3
• Polarizability: 32.729725 Å^3
• Polar Surface Area: 82.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.35
• LOG S: -2.43
• Polar Surface Area: 82.69 Å^2
• Rotatable Bonds: 4