1-methyl-2-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}azepane

• ChemBase ID: 666713
• Molecular Formular: C15H23N3O
• Molecular Mass: 261.36262
• Monoisotopic Mass: 261.18411237
• SMILES: N1(C(=O)C2N(C)CCCCC2)Cc2n(ccc2)CC1
• Canonical SMILES: CN1CCCCCC1C(=O)N1CCn2c(C1)ccc2
• InChI: InChI=1S/C15H23N3O/c1-16-8-4-2-3-7-14(16)15(19)18-11-10-17-9-5-6-13(17)12-18/h5-6,9,14H,2-4,7-8,10-12H2,1H3
• InChIKey: IFVOCRLMFKDYGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}azepane
• IUPAC Traditional name: 1-methyl-2-{1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}azepane
• Synonyms: 2-[(1-methyl-2-azepanyl)carbonyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.1758627
• LogD (pH = 7.4): 0.591833
• Log P: 1.5919628
• Molar Refractivity: 76.3532 cm^3
• Polarizability: 29.565039 Å^3
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.59
• LOG S: -3.32
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 1