4-(5-hydroxypyrazine-2-carbonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 314251
• Molecular Formular: C15H21N5O3
• Molecular Mass: 319.35894
• Monoisotopic Mass: 319.16443956
• SMILES: N1(C(=O)c2ncc(nc2)O)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)c1ncc(nc1)O
• InChI: InChI=1S/C15H21N5O3/c1-19-6-7-20(14(23)11-8-18-13(22)9-17-11)10-15(19)3-2-12(21)16-5-4-15/h8-9H,2-7,10H2,1H3,(H,16,21)(H,18,22)
• InChIKey: XFCMDVMVDPYWLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-hydroxypyrazine-2-carbonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 4-(5-hydroxypyrazine-2-carbonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 4-[(5-hydroxy-2-pyrazinyl)carbonyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.697308
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.4523492
• LogD (pH = 7.4): -1.7737554
• Log P: -1.3478832
• Molar Refractivity: 83.3026 cm^3
• Polarizability: 31.763117 Å^3
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -2.26
• LOG S: -0.91
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 1