N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(2,3-dihydro-1-benzofuran-5-yl)propanamide

• ChemBase ID: 227542
• Molecular Formular: C21H30N2O2
• Molecular Mass: 342.4751
• Monoisotopic Mass: 342.23072821
• SMILES: N12[C@@H]([C@H](CNC(=O)CCc3cc4c(OCC4)cc3)CCC1)CCCC2
• Canonical SMILES: O=C(CCc1ccc2c(c1)CCO2)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H30N2O2/c24-21(9-7-16-6-8-20-17(14-16)10-13-25-20)22-15-18-4-3-12-23-11-2-1-5-19(18)23/h6,8,14,18-19H,1-5,7,9-13,15H2,(H,22,24)/t18-,19+/m0/s1
• InChIKey: UHDLBSVWLKMWNJ-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(2,3-dihydro-1-benzofuran-5-yl)propanamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(2,3-dihydro-1-benzofuran-5-yl)propanamide

Database IDs

• PubChem SID: 164283452
• PubChem CID: 71754672

CALCULATED PROPERTIES

• Acid pKa: 15.906298
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.57961696
• LogD (pH = 7.4): 0.7399676
• Log P: 2.7936103
• Molar Refractivity: 100.4408 cm^3
• Polarizability: 39.097897 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds