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

• ChemBase ID: 454812
• Molecular Formular: C17H25N3O4S
• Molecular Mass: 367.4631
• Monoisotopic Mass: 367.1565773
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc2c(CN(C(=O)[C@@H](N)CC)CC2)cc1
• Canonical SMILES: CC[C@@H](C(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)N1CCOCC1)N
• InChI: InChI=1S/C17H25N3O4S/c1-2-16(18)17(21)19-6-5-13-11-15(4-3-14(13)12-19)25(22,23)20-7-9-24-10-8-20/h3-4,11,16H,2,5-10,12,18H2,1H3/t16-/m0/s1
• InChIKey: YDIYVMBKVGUTDC-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-1-[6-(morpholine-4-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]butan-1-one
• IUPAC Traditional name: (2S)-2-amino-1-[6-(morpholine-4-sulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
• Synonyms: ((1S)-1-{[6-(morpholin-4-ylsulfonyl)-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}propyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.500379
• LogD (pH = 7.4): -0.8905554
• Log P: 0.18346468
• Molar Refractivity: 95.5849 cm^3
• Polarizability: 37.861637 Å^3
• Polar Surface Area: 92.94 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: 0.65
• LOG S: -2.43
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 3