9-[(2-aminopyridin-3-yl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 864434
• Molecular Formular: C17H26N4O2
• Molecular Mass: 318.41394
• Monoisotopic Mass: 318.20557609
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(nccc1)N)CC2)CCO
• Canonical SMILES: OCCN1CC2(CCN(CC2)Cc2cccnc2N)CCC1=O
• InChI: InChI=1S/C17H26N4O2/c18-16-14(2-1-7-19-16)12-20-8-5-17(6-9-20)4-3-15(23)21(13-17)10-11-22/h1-2,7,22H,3-6,8-13H2,(H2,18,19)
• InChIKey: GSVLOUPGDRPBQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(2-aminopyridin-3-yl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(2-aminopyridin-3-yl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(2-aminopyridin-3-yl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.574229
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.1706607
• LogD (pH = 7.4): -1.3624506
• Log P: -0.34305695
• Molar Refractivity: 90.9121 cm^3
• Polarizability: 34.56807 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: -0.28
• LOG S: -2.59
• Polar Surface Area: 82.69 Å^2
• Rotatable Bonds: 4