N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-(1,2-dithiolan-3-yl)pentanamide

• ChemBase ID: 227517
• Molecular Formular: C18H32N2OS2
• Molecular Mass: 356.58948
• Monoisotopic Mass: 356.19560565
• SMILES: N12[C@@H]([C@H](CNC(=O)CCCCC3SSCC3)CCC1)CCCC2
• Canonical SMILES: O=C(NC[C@@H]1CCCN2[C@@H]1CCCC2)CCCCC1SSCC1
• InChI: InChI=1S/C18H32N2OS2/c21-18(9-2-1-7-16-10-13-22-23-16)19-14-15-6-5-12-20-11-4-3-8-17(15)20/h15-17H,1-14H2,(H,19,21)/t15-,16?,17+/m0/s1
• InChIKey: WUXOMLJRVBXHKV-RPCGPGEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-(1,2-dithiolan-3-yl)pentanamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-(1,2-dithiolan-3-yl)pentanamide

Database IDs

• PubChem SID: 164283427
• PubChem CID: 71754647

CALCULATED PROPERTIES

• Acid pKa: 16.059889
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.40361974
• LogD (pH = 7.4): 0.9159669
• Log P: 2.9696097
• Molar Refractivity: 103.0728 cm^3
• Polarizability: 40.598248 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds