(2R,8aR)-2-methyl-decahydroquinolin-4-one; butanedioic acid

• ChemBase ID: 181170
• Molecular Formular: C14H23NO5
• Molecular Mass: 285.33612
• Monoisotopic Mass: 285.15762284
• SMILES: C1(=O)C2[C@H](N[C@@H](C1)C)CCCC2.C(=O)(CCC(=O)O)O
• Canonical SMILES: C[C@H]1N[C@@H]2CCCCC2C(=O)C1.OC(=O)CCC(=O)O
• InChI: InChI=1S/C10H17NO.C4H6O4/c1-7-6-10(12)8-4-2-3-5-9(8)11-7;5-3(6)1-2-4(7)8/h7-9,11H,2-6H2,1H3;1-2H2,(H,5,6)(H,7,8)/t7-,8?,9-;/m1./s1
• InChIKey: MKEVUNPHUWKNQI-QPXJBVKGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,8aR)-2-methyl-decahydroquinolin-4-one; butanedioic acid
• IUPAC Traditional name: (2R,8aR)-2-methyl-octahydro-1H-quinolin-4-one; succinic acid

Database IDs

• PubChem SID: 164237080
• PubChem CID: 52993158

CALCULATED PROPERTIES

• Acid pKa: 18.320486
• 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
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: (CH2COOH)2
• Classification: Rare Derivatives of Natural Compounds