8-[(2-aminopyridin-3-yl)methyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 501959
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1c(nccc1)N)CCC2)CCOC
• Canonical SMILES: COCCN1CC2(CCCN(C2)Cc2cccnc2N)CCC1=O
• InChI: InChI=1S/C18H28N4O2/c1-24-11-10-22-14-18(7-5-16(22)23)6-3-9-21(13-18)12-15-4-2-8-20-17(15)19/h2,4,8H,3,5-7,9-14H2,1H3,(H2,19,20)
• InChIKey: JRSNJXREALEODM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2-aminopyridin-3-yl)methyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-[(2-aminopyridin-3-yl)methyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-[(2-amino-3-pyridinyl)methyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2699769
• LogD (pH = 7.4): -0.45382836
• Log P: 0.45597702
• Molar Refractivity: 95.5093 cm^3
• Polarizability: 36.47918 Å^3
• Polar Surface Area: 71.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.49
• LOG S: -2.04
• Polar Surface Area: 71.69 Å^2
• Rotatable Bonds: 5