(10aS)-decahydropiperazino[1,2-a]azepin-1-one hydrochloride

• ChemBase ID: 192460
• Molecular Formular: C9H17ClN2O
• Molecular Mass: 204.69708
• Monoisotopic Mass: 204.10294085
• SMILES: C1(=O)[C@H]2N(CCN1)CCCCC2.Cl
• Canonical SMILES: O=C1NCCN2[C@H]1CCCCC2.Cl
• InChI: InChI=1S/C9H16N2O.ClH/c12-9-8-4-2-1-3-6-11(8)7-5-10-9;/h8H,1-7H2,(H,10,12);1H/t8-;/m0./s1
• InChIKey: HBNMNMJXPZOGJN-QRPNPIFTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10aS)-decahydropiperazino[1,2-a]azepin-1-one hydrochloride
• IUPAC Traditional name: (10aS)-octahydro-2H-piperazino[1,2-a]azepin-1-one hydrochloride

Database IDs

• PubChem SID: 164248370
• PubChem CID: 52993745

CALCULATED PROPERTIES

• Acid pKa: 14.565693
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6844078
• LogD (pH = 7.4): -0.0037504837
• Log P: 0.42025235
• Molar Refractivity: 47.3109 cm^3
• Polarizability: 18.585028 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Description: Conformers
• Classification: Rare Derivatives of Natural Compounds