3-methoxy-N-[2-(pyrrolidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]propanamide

• ChemBase ID: 632373
• Molecular Formular: C17H25N3O4S
• Molecular Mass: 367.4631
• Monoisotopic Mass: 367.1565773
• SMILES: S(=O)(=O)(N1Cc2c(CC1)ccc(NC(=O)CCOC)c2)N1CCCC1
• Canonical SMILES: COCCC(=O)Nc1ccc2c(c1)CN(CC2)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H25N3O4S/c1-24-11-7-17(21)18-16-5-4-14-6-10-20(13-15(14)12-16)25(22,23)19-8-2-3-9-19/h4-5,12H,2-3,6-11,13H2,1H3,(H,18,21)
• InChIKey: ASGMHMYVBATEEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-N-[2-(pyrrolidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]propanamide
• IUPAC Traditional name: 3-methoxy-N-[2-(pyrrolidine-1-sulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
• Synonyms: 3-methoxy-N-[2-(1-pyrrolidinylsulfonyl)-1,2,3,4-tetrahydro-7-isoquinolinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.989346
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3741602
• LogD (pH = 7.4): 0.3741609
• Log P: 0.374161
• Molar Refractivity: 97.9074 cm^3
• Polarizability: 37.887615 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.66
• LOG S: -4.35
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 3