methyl 4-({[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}amino)benzoate

• ChemBase ID: 222182
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: C(=O)(Nc1ccc(C(=O)OC)cc1)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H27N3O3/c1-25-18(23)14-7-9-16(10-8-14)21-19(24)20-13-15-5-4-12-22-11-3-2-6-17(15)22/h7-10,15,17H,2-6,11-13H2,1H3,(H2,20,21,24)/t15-,17+/m0/s1
• InChIKey: KYGLGNYDKWATEI-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}amino)benzoate
• IUPAC Traditional name: methyl 4-({[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}amino)benzoate

Database IDs

• PubChem SID: 164278092
• PubChem CID: 39377750

CALCULATED PROPERTIES

• Acid pKa: 12.793418
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8191417
• LogD (pH = 7.4): 0.52777183
• Log P: 2.5436604
• Molar Refractivity: 98.5022 cm^3
• Polarizability: 37.41049 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds