3-{octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-yl}pyrazine-2-carbonitrile

• ChemBase ID: 669876
• Molecular Formular: C13H17N5
• Molecular Mass: 243.30758
• Monoisotopic Mass: 243.14839557
• SMILES: N1(c2c(C#N)nccn2)CC2N(CCC1)CCC2
• Canonical SMILES: N#Cc1nccnc1N1CCCN2C(C1)CCC2
• InChI: InChI=1S/C13H17N5/c14-9-12-13(16-5-4-15-12)18-8-2-7-17-6-1-3-11(17)10-18/h4-5,11H,1-3,6-8,10H2
• InChIKey: NOVKZAAOXJPLTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-yl}pyrazine-2-carbonitrile
• IUPAC Traditional name: 3-{octahydropyrrolo[1,2-a][1,4]diazepin-2-yl}pyrazine-2-carbonitrile
• Synonyms: 3-(hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-yl)-2-pyrazinecarbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.504409
• LogD (pH = 7.4): -1.1490842
• Log P: 0.85499275
• Molar Refractivity: 69.9626 cm^3
• Polarizability: 26.31842 Å^3
• Polar Surface Area: 56.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.79
• LOG S: -0.91
• Polar Surface Area: 56.05 Å^2
• Rotatable Bonds: 1