(2S)-N-(2H-1,3-benzodioxol-5-yl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide hydrochloride

• ChemBase ID: 213226
• Molecular Formular: C22H24ClN3O4
• Molecular Mass: 429.89666
• Monoisotopic Mass: 429.14553394
• SMILES: N1(C(=O)[C@H]2NCc3c(C2)cccc3)[C@H](C(=O)Nc2cc3c(OCO3)cc2)CCC1.Cl
• Canonical SMILES: O=C(N1CCC[C@H]1C(=O)Nc1ccc2c(c1)OCO2)[C@H]1NCc2c(C1)cccc2.Cl
• InChI: InChI=1S/C22H23N3O4.ClH/c26-21(24-16-7-8-19-20(11-16)29-13-28-19)18-6-3-9-25(18)22(27)17-10-14-4-1-2-5-15(14)12-23-17;/h1-2,4-5,7-8,11,17-18,23H,3,6,9-10,12-13H2,(H,24,26);1H/t17-,18-;/m0./s1
• InChIKey: UQYFKVJCVCSVQD-APTPAJQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(2H-1,3-benzodioxol-5-yl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide hydrochloride
• IUPAC Traditional name: (2S)-N-(2H-1,3-benzodioxol-5-yl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide hydrochloride

Database IDs

• PubChem SID: 164269136
• PubChem CID: 44667235

CALCULATED PROPERTIES

• Acid pKa: 13.356911
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.018519294
• LogD (pH = 7.4): 1.6427736
• Log P: 2.0551047
• Molar Refractivity: 107.4762 cm^3
• Polarizability: 41.441647 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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