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

• ChemBase ID: 651750
• Molecular Formular: C16H22N2O5S
• Molecular Mass: 354.42128
• Monoisotopic Mass: 354.12494281
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc2CN(C(=O)[C@@H](O)C)CCc2cc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)S(=O)(=O)N1CCOCC1)[C@@H](O)C
• InChI: InChI=1S/C16H22N2O5S/c1-12(19)16(20)17-5-4-13-2-3-15(10-14(13)11-17)24(21,22)18-6-8-23-9-7-18/h2-3,10,12,19H,4-9,11H2,1H3/t12-/m0/s1
• InChIKey: JEVDXSOLFJZDIA-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.473532
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.23217593
• LogD (pH = 7.4): -0.23217629
• Log P: -0.23217593
• Molar Refractivity: 89.4034 cm^3
• Polarizability: 35.160133 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.07
• LOG S: -3.15
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 2