2-benzoyl-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

• ChemBase ID: 621970
• Molecular Formular: C15H20N2O
• Molecular Mass: 244.3321
• Monoisotopic Mass: 244.15756327
• SMILES: N1(C(=O)c2ccccc2)CC2N(CCC1)CCC2
• Canonical SMILES: O=C(c1ccccc1)N1CCCN2C(C1)CCC2
• InChI: InChI=1S/C15H20N2O/c18-15(13-6-2-1-3-7-13)17-11-5-10-16-9-4-8-14(16)12-17/h1-3,6-7,14H,4-5,8-12H2
• InChIKey: MIETUUOQWSNLFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzoyl-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine
• IUPAC Traditional name: 2-benzoyl-octahydropyrrolo[1,2-a][1,4]diazepine
• Synonyms: 2-benzoyloctahydro-1H-pyrrolo[1,2-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.7676543
• LogD (pH = 7.4): -0.57521725
• Log P: 1.6438822
• Molar Refractivity: 73.0565 cm^3
• Polarizability: 27.963547 Å^3
• Polar Surface Area: 23.55 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: 1.35
• LOG S: -1.16
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 1