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

• ChemBase ID: 391567
• Molecular Formular: C18H26N4O
• Molecular Mass: 314.42524
• Monoisotopic Mass: 314.21066147
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(nccc1)N)CC2)C1CC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCN(CC2)Cc1cccnc1N
• InChI: InChI=1S/C18H26N4O/c19-17-14(2-1-9-20-17)12-21-10-7-18(8-11-21)6-5-16(23)22(13-18)15-3-4-15/h1-2,9,15H,3-8,10-13H2,(H2,19,20)
• InChIKey: GXSWFKURFFJFTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0149941
• LogD (pH = 7.4): -0.20678394
• Log P: 0.8126096
• Molar Refractivity: 91.831 cm^3
• Polarizability: 35.054626 Å^3
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.72
• LOG S: -2.11
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 3