(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl N-(3,4-dichlorophenyl)carbamate

• ChemBase ID: 191426
• Molecular Formular: C17H22Cl2N2O2
• Molecular Mass: 357.27478
• Monoisotopic Mass: 356.10583331
• SMILES: N12[C@@H]([C@H](COC(=O)Nc3cc(c(cc3)Cl)Cl)CCC1)CCCC2
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)Cl)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C17H22Cl2N2O2/c18-14-7-6-13(10-15(14)19)20-17(22)23-11-12-4-3-9-21-8-2-1-5-16(12)21/h6-7,10,12,16H,1-5,8-9,11H2,(H,20,22)/t12-,16+/m0/s1
• InChIKey: PAORRCPMNVMKQF-BLLLJJGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl N-(3,4-dichlorophenyl)carbamate
• IUPAC Traditional name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl N-(3,4-dichlorophenyl)carbamate

Database IDs

• PubChem SID: 164247336
• PubChem CID: 11874209

CALCULATED PROPERTIES

• Acid pKa: 12.919107
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1597909
• LogD (pH = 7.4): 2.602364
• Log P: 4.4774337
• Molar Refractivity: 94.1367 cm^3
• Polarizability: 36.33989 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds