(1r,4r)-N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-(benzenesulfonamidomethyl)cyclohexane-1-carboxamide

• ChemBase ID: 221158
• Molecular Formular: C24H37N3O3S
• Molecular Mass: 447.63388
• Monoisotopic Mass: 447.25556306
• SMILES: S(=O)(=O)(NC[C@@H]1CC[C@@H](C(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)CC1)c1ccccc1
• Canonical SMILES: O=C([C@@H]1CC[C@H](CC1)CNS(=O)(=O)c1ccccc1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C24H37N3O3S/c28-24(25-18-21-7-6-16-27-15-5-4-10-23(21)27)20-13-11-19(12-14-20)17-26-31(29,30)22-8-2-1-3-9-22/h1-3,8-9,19-21,23,26H,4-7,10-18H2,(H,25,28)/t19-,20-,21-,23+/m0/s1
• InChIKey: KTJKIOWZFACJIX-VVSUKSJXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-(benzenesulfonamidomethyl)cyclohexane-1-carboxamide
• IUPAC Traditional name: (1r,4r)-N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-(benzenesulfonamidomethyl)cyclohexane-1-carboxamide

Database IDs

• PubChem SID: 164277068
• PubChem CID: 42507283

CALCULATED PROPERTIES

• Acid pKa: 10.260356
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.37647307
• LogD (pH = 7.4): 0.9451399
• Log P: 2.7007306
• Molar Refractivity: 123.7989 cm^3
• Polarizability: 49.298344 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds