(2S,4aR,8aR)-2-methyl-decahydroquinolin-4-one

• ChemBase ID: 311561
• Molecular Formular: C10H17NO
• Molecular Mass: 167.24808
• Monoisotopic Mass: 167.13101417
• SMILES: C1(=O)[C@H]2[C@H](N[C@H](C1)C)CCCC2
• Canonical SMILES: C[C@@H]1N[C@@H]2CCCC[C@H]2C(=O)C1
• InChI: InChI=1S/C10H17NO/c1-7-6-10(12)8-4-2-3-5-9(8)11-7/h7-9,11H,2-6H2,1H3/t7-,8+,9+/m0/s1
• InChIKey: SEAPKWHFVCCJBB-DJLDLDEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4aR,8aR)-2-methyl-decahydroquinolin-4-one
• IUPAC Traditional name: (2S,4aR,8aR)-2-methyl-octahydro-1H-quinolin-4-one
• Synonyms: rac-(2S,4aR,8aR)-2-methyloctahydro-4(1H)-quinolinone

Database IDs

• CAS Number: 41854-83-5
• MDL Number: MFCD10686640

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1670556
• LogD (pH = 7.4): 0.49063152
• Log P: 1.6695863
• Molar Refractivity: 47.9037 cm^3
• Polarizability: 19.28913 Å^3
• Polar Surface Area: 29.1 Å^2