2-(2-cyclopropylacetyl)-N-(1-phenylethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase ID: 734848
• Molecular Formular: C22H26N2O3S
• Molecular Mass: 398.51844
• Monoisotopic Mass: 398.1664137
• SMILES: S(=O)(=O)(NC(c1ccccc1)C)c1cc2c(CN(C(=O)CC3CC3)CC2)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)ccc(c2)S(=O)(=O)NC(c1ccccc1)C)CC1CC1
• InChI: InChI=1S/C22H26N2O3S/c1-16(18-5-3-2-4-6-18)23-28(26,27)21-10-9-20-15-24(12-11-19(20)14-21)22(25)13-17-7-8-17/h2-6,9-10,14,16-17,23H,7-8,11-13,15H2,1H3
• InChIKey: PYZKVRLOGAIJRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-cyclopropylacetyl)-N-(1-phenylethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC Traditional name: 2-(2-cyclopropylacetyl)-N-(1-phenylethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• Synonyms: 2-(cyclopropylacetyl)-N-(1-phenylethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.105367
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1205685
• LogD (pH = 7.4): 3.1198206
• Log P: 3.120578
• Molar Refractivity: 110.2418 cm^3
• Polarizability: 43.349194 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.39
• LOG S: -5.0
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5