(2S)-2-amino-3-hydroxy-1-[7-(morpholine-4-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]propan-1-one

• ChemBase ID: 572292
• Molecular Formular: C16H23N3O5S
• Molecular Mass: 369.43592
• Monoisotopic Mass: 369.13584185
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc2CN(C(=O)[C@@H](N)CO)CCc2cc1
• Canonical SMILES: OC[C@@H](C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N1CCOCC1)N
• InChI: InChI=1S/C16H23N3O5S/c17-15(11-20)16(21)18-4-3-12-1-2-14(9-13(12)10-18)25(22,23)19-5-7-24-8-6-19/h1-2,9,15,20H,3-8,10-11,17H2/t15-/m0/s1
• InChIKey: OZYHYTLQVAPWRV-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-hydroxy-1-[7-(morpholine-4-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]propan-1-one
• IUPAC Traditional name: (2S)-2-amino-3-hydroxy-1-[7-(morpholine-4-sulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
• Synonyms: (2S)-2-amino-3-[7-(morpholin-4-ylsulfonyl)-3,4-dihydroisoquinolin-2(1H)-yl]-3-oxopropan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.917668
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.6491287
• LogD (pH = 7.4): -1.9605697
• Log P: -1.3859677
• Molar Refractivity: 92.6046 cm^3
• Polarizability: 36.689457 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: -0.21
• LOG S: -3.02
• Polar Surface Area: 113.17 Å^2
• Rotatable Bonds: 3