(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2,2-diphenylcyclopropane-1-carboxylate

• ChemBase ID: 186802
• Molecular Formular: C26H31NO2
• Molecular Mass: 389.52984
• Monoisotopic Mass: 389.23547924
• SMILES: C1(C(C1)C(=O)OC[C@H]1[C@@H]2N(CCC1)CCCC2)(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(C1CC1(c1ccccc1)c1ccccc1)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C26H31NO2/c28-25(29-19-20-10-9-17-27-16-8-7-15-24(20)27)23-18-26(23,21-11-3-1-4-12-21)22-13-5-2-6-14-22/h1-6,11-14,20,23-24H,7-10,15-19H2/t20-,23?,24+/m0/s1
• InChIKey: KHFKPQUVHDDJDC-OTHQKOMUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2,2-diphenylcyclopropane-1-carboxylate
• IUPAC Traditional name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2,2-diphenylcyclopropane-1-carboxylate

Database IDs

• PubChem SID: 164242712
• PubChem CID: 16396665

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.676145
• LogD (pH = 7.4): 3.1145108
• Log P: 4.9961157
• Molar Refractivity: 126.5026 cm^3
• Polarizability: 45.838047 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds