4-ethyl-4-{octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl}hexanenitrile

• ChemBase ID: 765726
• Molecular Formular: C17H31N3
• Molecular Mass: 277.44814
• Monoisotopic Mass: 277.25179801
• SMILES: N1(CC2N(CCC1)CCC2)CC(CCC#N)(CC)CC
• Canonical SMILES: N#CCCC(CN1CCCN2C(C1)CCC2)(CC)CC
• InChI: InChI=1S/C17H31N3/c1-3-17(4-2,9-6-10-18)15-19-11-7-13-20-12-5-8-16(20)14-19/h16H,3-9,11-15H2,1-2H3
• InChIKey: KHDVIYYMVIDGLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-4-{octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl}hexanenitrile
• IUPAC Traditional name: 4-ethyl-4-{octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl}hexanenitrile
• Synonyms: 4-ethyl-4-(hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-ylmethyl)hexanenitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.02546
• LogD (pH = 7.4): -0.52447325
• Log P: 2.7010992
• Molar Refractivity: 85.3058 cm^3
• Polarizability: 33.497967 Å^3
• Polar Surface Area: 30.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.66
• LOG S: -2.75
• Polar Surface Area: 30.27 Å^2
• Rotatable Bonds: 6