(2S)-2-(methylamino)-1-[6-(morpholine-4-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]propan-1-one

• ChemBase ID: 479770
• Molecular Formular: C17H25N3O4S
• Molecular Mass: 367.4631
• Monoisotopic Mass: 367.1565773
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc2c(CN(C(=O)[C@@H](NC)C)CC2)cc1
• Canonical SMILES: CN[C@H](C(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)N1CCOCC1)C
• InChI: InChI=1S/C17H25N3O4S/c1-13(18-2)17(21)19-6-5-14-11-16(4-3-15(14)12-19)25(22,23)20-7-9-24-10-8-20/h3-4,11,13,18H,5-10,12H2,1-2H3/t13-/m0/s1
• InChIKey: JYKUUGFLFQJFLJ-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(methylamino)-1-[6-(morpholine-4-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]propan-1-one
• IUPAC Traditional name: (2S)-2-(methylamino)-1-[6-(morpholine-4-sulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
• Synonyms: (2S)-N-methyl-1-[6-(morpholin-4-ylsulfonyl)-3,4-dihydroisoquinolin-2(1H)-yl]-1-oxopropan-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.9247212
• LogD (pH = 7.4): -1.4244702
• Log P: 0.09352267
• Molar Refractivity: 95.8355 cm^3
• Polarizability: 37.861637 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.36
• LOG S: -2.19
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 3