(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl N-(diphenoxyphosphoryl)carbamate

• ChemBase ID: 188488
• Molecular Formular: C23H29N2O5P
• Molecular Mass: 444.460521
• Monoisotopic Mass: 444.18140867
• SMILES: P(=O)(NC(=O)OC[C@H]1[C@@H]2N(CCC1)CCCC2)(Oc1ccccc1)Oc1ccccc1
• Canonical SMILES: O=C(NP(=O)(Oc1ccccc1)Oc1ccccc1)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C23H29N2O5P/c26-23(28-18-19-10-9-17-25-16-8-7-15-22(19)25)24-31(27,29-20-11-3-1-4-12-20)30-21-13-5-2-6-14-21/h1-6,11-14,19,22H,7-10,15-18H2,(H,24,26,27)/t19-,22+/m0/s1
• InChIKey: NOMABACPSDSLOC-SIKLNZKXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl N-(diphenoxyphosphoryl)carbamate
• IUPAC Traditional name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl N-(diphenoxyphosphoryl)carbamate

Database IDs

• PubChem SID: 164244398
• PubChem CID: 16397111

CALCULATED PROPERTIES

• Acid pKa: 2.5395842
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1791525
• LogD (pH = 7.4): 3.187761
• Log P: 3.1797047
• Molar Refractivity: 117.8791 cm^3
• Polarizability: 46.78445 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds