N-{2-[2-(methylsulfanyl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}-1-phenylcyclopropane-1-carboxamide

• ChemBase ID: 405675
• Molecular Formular: C22H24N2O2S
• Molecular Mass: 380.50316
• Monoisotopic Mass: 380.15584902
• SMILES: C1(C(=O)Nc2cc3CN(C(=O)CSC)CCc3cc2)(CC1)c1ccccc1
• Canonical SMILES: CSCC(=O)N1CCc2c(C1)cc(cc2)NC(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C22H24N2O2S/c1-27-15-20(25)24-12-9-16-7-8-19(13-17(16)14-24)23-21(26)22(10-11-22)18-5-3-2-4-6-18/h2-8,13H,9-12,14-15H2,1H3,(H,23,26)
• InChIKey: OZGDYFQPRVNXBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(methylsulfanyl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}-1-phenylcyclopropane-1-carboxamide
• IUPAC Traditional name: N-{2-[2-(methylsulfanyl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl}-1-phenylcyclopropane-1-carboxamide
• Synonyms: N-{2-[(methylthio)acetyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}-1-phenylcyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.578362
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5023248
• LogD (pH = 7.4): 3.5023246
• Log P: 3.5023248
• Molar Refractivity: 111.5199 cm^3
• Polarizability: 42.340244 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.57
• LOG S: -5.74
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4