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

• ChemBase ID: 220920
• Molecular Formular: C25H39N3O4S
• Molecular Mass: 477.65986
• Monoisotopic Mass: 477.26612774
• SMILES: S(=O)(=O)(NC[C@@H]1CC[C@@H](C(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NC[C@@H]1CC[C@H](CC1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C25H39N3O4S/c1-32-22-11-13-23(14-12-22)33(30,31)27-17-19-7-9-20(10-8-19)25(29)26-18-21-5-4-16-28-15-3-2-6-24(21)28/h11-14,19-21,24,27H,2-10,15-18H2,1H3,(H,26,29)/t19-,20-,21-,24+/m0/s1
• InChIKey: ZKOWOPXRYQYJKH-IBPRQYQWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276830
• PubChem CID: 42507016

CALCULATED PROPERTIES

• Acid pKa: 10.495327
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.53458196
• LogD (pH = 7.4): 0.7861026
• Log P: 2.6147761
• Molar Refractivity: 130.2621 cm^3
• Polarizability: 51.823505 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds