(2S)-N-[(2-methoxyphenyl)methyl]-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide hydrochloride

• ChemBase ID: 211276
• Molecular Formular: C23H28ClN3O3
• Molecular Mass: 429.93972
• Monoisotopic Mass: 429.18191945
• SMILES: N1(C(=O)[C@H]2NCc3c(C2)cccc3)[C@H](C(=O)NCc2c(OC)cccc2)CCC1.Cl
• Canonical SMILES: COc1ccccc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H]1NCc2c(C1)cccc2.Cl
• InChI: InChI=1S/C23H27N3O3.ClH/c1-29-21-11-5-4-9-18(21)15-25-22(27)20-10-6-12-26(20)23(28)19-13-16-7-2-3-8-17(16)14-24-19;/h2-5,7-9,11,19-20,24H,6,10,12-15H2,1H3,(H,25,27);1H/t19-,20-;/m0./s1
• InChIKey: PJFMRZRNPNTUKW-FKLPMGAJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[(2-methoxyphenyl)methyl]-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide hydrochloride
• IUPAC Traditional name: (2S)-N-[(2-methoxyphenyl)methyl]-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide hydrochloride

Database IDs

• PubChem SID: 164267186
• PubChem CID: 44666816

CALCULATED PROPERTIES

• Acid pKa: 15.140385
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.09251943
• LogD (pH = 7.4): 1.5687739
• Log P: 1.9811046
• Molar Refractivity: 111.2267 cm^3
• Polarizability: 43.332806 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds