N-{3-[(1R,4aS,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-decahydroisoquinoline-2-carbonyl]phenyl}acetamide

• ChemBase ID: 199694
• Molecular Formular: C28H37N3O3
• Molecular Mass: 463.61168
• Monoisotopic Mass: 463.28349206
• SMILES: N1(C(=O)c2cc(NC(=O)C)ccc2)[C@H]([C@H]2[C@](CC1)(O)CCCC2)c1ccc(N(CC)CC)cc1
• Canonical SMILES: CCN(c1ccc(cc1)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)c1cccc(c1)NC(=O)C)CC
• InChI: InChI=1S/C28H37N3O3/c1-4-30(5-2)24-14-12-21(13-15-24)26-25-11-6-7-16-28(25,34)17-18-31(26)27(33)22-9-8-10-23(19-22)29-20(3)32/h8-10,12-15,19,25-26,34H,4-7,11,16-18H2,1-3H3,(H,29,32)/t25-,26-,28-/m0/s1
• InChIKey: JHXYFAOMDJSEPQ-NSVAZKTRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(1R,4aS,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-decahydroisoquinoline-2-carbonyl]phenyl}acetamide
• IUPAC Traditional name: N-{3-[(1R,4aS,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-octahydroisoquinoline-2-carbonyl]phenyl}acetamide

Database IDs

• PubChem SID: 164255604
• PubChem CID: 16399457

CALCULATED PROPERTIES

• Acid pKa: 13.858896
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2992423
• LogD (pH = 7.4): 3.6880698
• Log P: 3.6961734
• Molar Refractivity: 138.1031 cm^3
• Polarizability: 51.87036 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds