(3S,4aS,8aR)-N-tert-butyl-2-(2-chloropyridine-4-carbonyl)-decahydroisoquinoline-3-carboxamide

• ChemBase ID: 86871
• Molecular Formular: C20H28ClN3O2
• Molecular Mass: 377.90822
• Monoisotopic Mass: 377.18700483
• SMILES: N1(C(=O)c2cc(ncc2)Cl)[C@H](C(=O)NC(C)(C)C)C[C@H]2[C@H](C1)CCCC2
• Canonical SMILES: O=C([C@@H]1C[C@@H]2CCCC[C@H]2CN1C(=O)c1ccnc(c1)Cl)NC(C)(C)C
• InChI: InChI=1S/C20H28ClN3O2/c1-20(2,3)23-18(25)16-10-13-6-4-5-7-15(13)12-24(16)19(26)14-8-9-22-17(21)11-14/h8-9,11,13,15-16H,4-7,10,12H2,1-3H3,(H,23,25)/t13-,15-,16-/m0/s1
• InChIKey: MVKCJUMQNCOFAA-BPUTZDHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4aS,8aR)-N-tert-butyl-2-(2-chloropyridine-4-carbonyl)-decahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: (3S,4aS,8aR)-N-tert-butyl-2-(2-chloropyridine-4-carbonyl)-octahydro-1H-isoquinoline-3-carboxamide
• Synonyms: N-(tert-butyl)-2-(2-chloroisonicotinoyl)decahydroisoquinoline-3-carboxamide

Database IDs

• MDL Number: MFCD01314518
• PubChem SID: 162073987
• PubChem CID: 7171361

CALCULATED PROPERTIES

• Acid pKa: 14.374242
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9661891
• LogD (pH = 7.4): 2.9661899
• Log P: 2.9661899
• Molar Refractivity: 103.5554 cm^3
• Polarizability: 39.74862 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true