ethyl [(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)carbamoyl]formate

• ChemBase ID: 227966
• Molecular Formular: C21H29N3O4
• Molecular Mass: 387.47266
• Monoisotopic Mass: 387.21580642
• SMILES: C(=O)(C(=O)OCC)Nc1ccc(C(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)cc1
• Canonical SMILES: CCOC(=O)C(=O)Nc1ccc(cc1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H29N3O4/c1-2-28-21(27)20(26)23-17-10-8-15(9-11-17)19(25)22-14-16-6-5-13-24-12-4-3-7-18(16)24/h8-11,16,18H,2-7,12-14H2,1H3,(H,22,25)(H,23,26)/t16-,18+/m0/s1
• InChIKey: AZUJXOXVFGRAJJ-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl [(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)carbamoyl]formate
• IUPAC Traditional name: ethyl [(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)carbamoyl]formate

Database IDs

• PubChem SID: 164283876
• PubChem CID: 71755086

CALCULATED PROPERTIES

• Acid pKa: 10.501646
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.94725025
• LogD (pH = 7.4): 0.3879707
• Log P: 2.1930587
• Molar Refractivity: 108.1912 cm^3
• Polarizability: 40.99323 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds