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

• ChemBase ID: 220672
• Molecular Formular: C24H36FN3O3S
• Molecular Mass: 465.6243432
• Monoisotopic Mass: 465.24614125
• SMILES: S(=O)(=O)(NC[C@H]1CC[C@H](C(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)NC[C@@H]1CC[C@H](CC1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C24H36FN3O3S/c25-21-10-12-22(13-11-21)32(30,31)27-16-18-6-8-19(9-7-18)24(29)26-17-20-4-3-15-28-14-2-1-5-23(20)28/h10-13,18-20,23,27H,1-9,14-17H2,(H,26,29)/t18-,19-,20-,23+/m0/s1
• InChIKey: QRLCATAVPBJZDI-IHFIDZABSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276582
• PubChem CID: 42506690

CALCULATED PROPERTIES

• Acid pKa: 9.937648
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.23219565
• LogD (pH = 7.4): 1.092719
• Log P: 2.676164
• Molar Refractivity: 124.0153 cm^3
• Polarizability: 48.98019 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