(2S,3R)-2-amino-3-hydroxy-1-[5-(morpholine-4-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]butan-1-one

• ChemBase ID: 539804
• Molecular Formular: C17H25N3O5S
• Molecular Mass: 383.4625
• Monoisotopic Mass: 383.15149192
• SMILES: S(=O)(=O)(c1c2c(CN(C(=O)[C@H]([C@H](O)C)N)CC2)ccc1)N1CCOCC1
• Canonical SMILES: C[C@H]([C@@H](C(=O)N1CCc2c(C1)cccc2S(=O)(=O)N1CCOCC1)N)O
• InChI: InChI=1S/C17H25N3O5S/c1-12(21)16(18)17(22)19-6-5-14-13(11-19)3-2-4-15(14)26(23,24)20-7-9-25-10-8-20/h2-4,12,16,21H,5-11,18H2,1H3/t12-,16+/m1/s1
• InChIKey: OUTNRGSWHRNJBP-WBMJQRKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-amino-3-hydroxy-1-[5-(morpholine-4-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]butan-1-one
• IUPAC Traditional name: (2S,3R)-2-amino-3-hydroxy-1-[5-(morpholine-4-sulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
• Synonyms: (2R,3S)-3-amino-4-[5-(morpholin-4-ylsulfonyl)-3,4-dihydroisoquinolin-2(1H)-yl]-4-oxobutan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.705608
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.2918599
• LogD (pH = 7.4): -1.59842
• Log P: -0.96939266
• Molar Refractivity: 97.0234 cm^3
• Polarizability: 38.519146 Å^3
• Polar Surface Area: 113.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.14
• LOG S: -3.42
• Polar Surface Area: 113.17 Å^2
• Rotatable Bonds: 3