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

• ChemBase ID: 668540
• Molecular Formular: C16H25N5O2
• Molecular Mass: 319.402
• Monoisotopic Mass: 319.20082507
• SMILES: N1(CC2(N(CC1)C)CCN(C(=O)CC2)CCO)c1nccnc1
• Canonical SMILES: OCCN1CCC2(CCC1=O)CN(CCN2C)c1nccnc1
• InChI: InChI=1S/C16H25N5O2/c1-19-8-9-21(14-12-17-5-6-18-14)13-16(19)3-2-15(23)20(7-4-16)10-11-22/h5-6,12,22H,2-4,7-11,13H2,1H3
• InChIKey: IMMQGOIEOYWFDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.574261
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.614197
• LogD (pH = 7.4): -1.8442676
• Log P: -1.0865427
• Molar Refractivity: 88.4395 cm^3
• Polarizability: 33.69467 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.08
• LOG S: -2.77
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 3