(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 1-phenylcyclopentane-1-carboxylate

• ChemBase ID: 190000
• Molecular Formular: C22H31NO2
• Molecular Mass: 341.48704
• Monoisotopic Mass: 341.23547924
• SMILES: C1(C(=O)OC[C@H]2[C@@H]3N(CCC2)CCCC3)(c2ccccc2)CCCC1
• Canonical SMILES: O=C(C1(CCCC1)c1ccccc1)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H31NO2/c24-21(22(13-5-6-14-22)19-10-2-1-3-11-19)25-17-18-9-8-16-23-15-7-4-12-20(18)23/h1-3,10-11,18,20H,4-9,12-17H2/t18-,20+/m0/s1
• InChIKey: TVSLBGTUONIWBK-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 1-phenylcyclopentane-1-carboxylate
• IUPAC Traditional name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 1-phenylcyclopentane-1-carboxylate

Database IDs

• PubChem SID: 164245910
• PubChem CID: 11874104

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4004264
• LogD (pH = 7.4): 2.838792
• Log P: 4.720397
• Molar Refractivity: 100.5925 cm^3
• Polarizability: 39.908157 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds