(3R,4aS,8aR)-N-tert-butyl-decahydroisoquinoline-3-carboxamide

• ChemBase ID: 73549
• Molecular Formular: C14H26N2O
• Molecular Mass: 238.36904
• Monoisotopic Mass: 238.20451346
• SMILES: N1[C@@H](C(=O)NC(C)(C)C)C[C@@H]2CCCC[C@H]2C1
• Canonical SMILES: O=C([C@@H]1NC[C@H]2[C@H](C1)CCCC2)NC(C)(C)C
• InChI: InChI=1S/C14H26N2O/c1-14(2,3)16-13(17)12-8-10-6-4-5-7-11(10)9-15-12/h10-12,15H,4-9H2,1-3H3,(H,16,17)/t10-,11-,12+/m0/s1
• InChIKey: UPZBXVBPICTBDP-SDDRHHMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4aS,8aR)-N-tert-butyl-decahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: (3R,4aS,8aR)-N-tert-butyl-decahydroisoquinoline-3-carboxamide
• Synonyms: (S)-tert-Butyl-decahydro-3-isoquinoline carboxamide

Database IDs

• MDL Number: MFCD01313226
• PubChem SID: 162038468
• PubChem CID: 71299262

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.23290724
• Log P: 1.8955237
• Molar Refractivity: 69.6098 cm^3
• Polarizability: 27.793371 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 15.833718
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1776088

PROPERTIES

Physical Property

• Melting Point: 115-117°C

Safety Information

• Storage Warning: Irritant