(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 4-[(6-methylheptan-2-yl)carbamoyl]butanoate

• ChemBase ID: 194011
• Molecular Formular: C23H42N2O3
• Molecular Mass: 394.59118
• Monoisotopic Mass: 394.31954321
• SMILES: N12[C@@H]([C@H](COC(=O)CCCC(=O)NC(CCCC(C)C)C)CCC1)CCCC2
• Canonical SMILES: CC(CCCC(NC(=O)CCCC(=O)OC[C@@H]1CCCN2[C@@H]1CCCC2)C)C
• InChI: InChI=1S/C23H42N2O3/c1-18(2)9-6-10-19(3)24-22(26)13-7-14-23(27)28-17-20-11-8-16-25-15-5-4-12-21(20)25/h18-21H,4-17H2,1-3H3,(H,24,26)/t19?,20-,21+/m0/s1
• InChIKey: OBCWVGWBNHQUML-GJGLBJJNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 4-[(6-methylheptan-2-yl)carbamoyl]butanoate
• IUPAC Traditional name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 4-[(6-methylheptan-2-yl)carbamoyl]butanoate

Database IDs

• PubChem SID: 164249921
• PubChem CID: 16398219

CALCULATED PROPERTIES

• Acid pKa: 15.787255
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6444687
• LogD (pH = 7.4): 2.0828357
• Log P: 3.9644406
• Molar Refractivity: 113.6515 cm^3
• Polarizability: 45.13145 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds