4-[(2-aminopyridin-3-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 369154
• Molecular Formular: C16H25N5O
• Molecular Mass: 303.4026
• Monoisotopic Mass: 303.20591045
• SMILES: C12(N(CCN(Cc3c(nccc3)N)C1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1cccnc1N
• InChI: InChI=1S/C16H25N5O/c1-20-9-10-21(11-13-3-2-7-19-15(13)17)12-16(20)5-4-14(22)18-8-6-16/h2-3,7H,4-6,8-12H2,1H3,(H2,17,19)(H,18,22)
• InChIKey: RXFKTNBKWXLCTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-aminopyridin-3-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 4-[(2-aminopyridin-3-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 4-[(2-aminopyridin-3-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.527261
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.7849543
• LogD (pH = 7.4): -1.9887732
• Log P: -0.3980174
• Molar Refractivity: 88.2219 cm^3
• Polarizability: 33.62748 Å^3
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.38
• LOG S: -1.54
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 2