N-{2-[2-(pyridin-2-ylsulfanyl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}oxolane-2-carboxamide

• ChemBase ID: 324809
• Molecular Formular: C21H23N3O3S
• Molecular Mass: 397.49062
• Monoisotopic Mass: 397.14601261
• SMILES: N1(C(=O)CSc2ncccc2)Cc2c(CC1)ccc(NC(=O)C1OCCC1)c2
• Canonical SMILES: O=C(C1CCCO1)Nc1ccc2c(c1)CN(CC2)C(=O)CSc1ccccn1
• InChI: InChI=1S/C21H23N3O3S/c25-20(14-28-19-5-1-2-9-22-19)24-10-8-15-6-7-17(12-16(15)13-24)23-21(26)18-4-3-11-27-18/h1-2,5-7,9,12,18H,3-4,8,10-11,13-14H2,(H,23,26)
• InChIKey: NTDPWQOSVVYYRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(pyridin-2-ylsulfanyl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}oxolane-2-carboxamide
• IUPAC Traditional name: N-{2-[2-(pyridin-2-ylsulfanyl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl}oxolane-2-carboxamide
• Synonyms: N-{2-[2-(2-pyridinylthio)acetyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}tetrahydro-2-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.801276
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.228164
• LogD (pH = 7.4): 2.2309735
• Log P: 2.2310112
• Molar Refractivity: 111.3462 cm^3
• Polarizability: 42.142242 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.61
• LOG S: -4.64
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5