(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide hydrochloride

• ChemBase ID: 211981
• Molecular Formular: C23H26ClN3O4
• Molecular Mass: 443.92324
• Monoisotopic Mass: 443.16118401
• SMILES: N1(C(=O)[C@H]2NCc3c(C2)cccc3)[C@H](C(=O)Nc2cc3c(OCCO3)cc2)CCC1.Cl
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)[C@H]1NCc2c(C1)cccc2)Nc1ccc2c(c1)OCCO2.Cl
• InChI: InChI=1S/C23H25N3O4.ClH/c27-22(25-17-7-8-20-21(13-17)30-11-10-29-20)19-6-3-9-26(19)23(28)18-12-15-4-1-2-5-16(15)14-24-18;/h1-2,4-5,7-8,13,18-19,24H,3,6,9-12,14H2,(H,25,27);1H/t18-,19-;/m0./s1
• InChIKey: SVVZWUWOAXGIRU-HLRBRJAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide hydrochloride
• IUPAC Traditional name: (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide hydrochloride

Database IDs

• PubChem SID: 164267891
• PubChem CID: 52994141

CALCULATED PROPERTIES

• Acid pKa: 13.420186
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.12862024
• LogD (pH = 7.4): 1.5326726
• Log P: 1.9450037
• Molar Refractivity: 112.6667 cm^3
• Polarizability: 43.282265 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