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

• ChemBase ID: 212547
• Molecular Formular: C20H24ClN3O3
• Molecular Mass: 389.87586
• Monoisotopic Mass: 389.15061932
• SMILES: N1(C(=O)[C@H]2NCc3c(C2)cccc3)[C@H](C(=O)NCc2occc2)CCC1.Cl
• Canonical SMILES: O=C(N1CCC[C@H]1C(=O)NCc1ccco1)[C@H]1NCc2c(C1)cccc2.Cl
• InChI: InChI=1S/C20H23N3O3.ClH/c24-19(22-13-16-7-4-10-26-16)18-8-3-9-23(18)20(25)17-11-14-5-1-2-6-15(14)12-21-17;/h1-2,4-7,10,17-18,21H,3,8-9,11-13H2,(H,22,24);1H/t17-,18-;/m0./s1
• InChIKey: BEJQWIJBNJOWGH-APTPAJQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268457
• PubChem CID: 52994161

CALCULATED PROPERTIES

• Polarizability: 37.687973 Å^3
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.137279
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.87460136
• LogD (pH = 7.4): 0.7866909
• Log P: 1.1990225
• Molar Refractivity: 97.1544 cm^3

PROPERTIES

Product Information

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