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

• ChemBase ID: 553805
• Molecular Formular: C18H25N5O3
• Molecular Mass: 359.4228
• Monoisotopic Mass: 359.19573969
• SMILES: N1(C(=O)c2ncc(nc2)O)CC2(N(CC1)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1ncc(nc1)O
• InChI: InChI=1S/C18H25N5O3/c1-3-7-22-8-6-18(5-4-16(22)25)13-23(10-9-21(18)2)17(26)14-11-20-15(24)12-19-14/h3,11-12H,1,4-10,13H2,2H3,(H,20,24)
• InChIKey: AYXVQORCHSWXNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.696021
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.3099594
• LogD (pH = 7.4): -0.7076351
• Log P: -0.39295733
• Molar Refractivity: 97.362 cm^3
• Polarizability: 37.00845 Å^3
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.38
• LOG S: -2.81
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 3