(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

• ChemBase ID: 307601
• Molecular Formular: C8H16N2
• Molecular Mass: 140.22604
• Monoisotopic Mass: 140.13134852
• SMILES: N12[C@H](CNCCC1)CCC2
• Canonical SMILES: C1NC[C@H]2N(CC1)CCC2
• InChI: InChI=1S/C8H16N2/c1-3-8-7-9-4-2-6-10(8)5-1/h8-9H,1-7H2/t8-/m0/s1
• InChIKey: QBNOLQLKVNGFCG-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine
• IUPAC Traditional name: (9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine
• Synonyms: (9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

Database IDs

• CAS Number: 109324-83-6
• MDL Number: MFCD12827460

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.605197
• LogD (pH = 7.4): -3.8026142
• Log P: 0.17976539
• Molar Refractivity: 42.8201 cm^3
• Polarizability: 17.072641 Å^3
• Polar Surface Area: 15.27 Å^2