(2S)-N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-benzenesulfonamido-3-methylpentanamide

• ChemBase ID: 221429
• Molecular Formular: C22H35N3O3S
• Molecular Mass: 421.5966
• Monoisotopic Mass: 421.239913
• SMILES: S(=O)(=O)(N[C@H](C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)C(CC)C)c1ccccc1
• Canonical SMILES: CCC([C@@H](C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2)NS(=O)(=O)c1ccccc1)C
• InChI: InChI=1S/C22H35N3O3S/c1-3-17(2)21(24-29(27,28)19-11-5-4-6-12-19)22(26)23-16-18-10-9-15-25-14-8-7-13-20(18)25/h4-6,11-12,17-18,20-21,24H,3,7-10,13-16H2,1-2H3,(H,23,26)/t17?,18-,20+,21-/m0/s1
• InChIKey: LSADHWHCJVSXOO-AHCYVFFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-benzenesulfonamido-3-methylpentanamide
• IUPAC Traditional name: (2S)-N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-benzenesulfonamido-3-methylpentanamide

Database IDs

• PubChem SID: 164277339
• PubChem CID: 42648806

CALCULATED PROPERTIES

• Acid pKa: 10.2279
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.334593
• LogD (pH = 7.4): 0.9872011
• Log P: 2.7298148
• Molar Refractivity: 115.9891 cm^3
• Polarizability: 46.344173 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds