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

• ChemBase ID: 660418
• Molecular Formular: C16H23N3O4S
• Molecular Mass: 353.43652
• Monoisotopic Mass: 353.14092723
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc2c(CN(C(=O)[C@H](N)C)CC2)cc1
• Canonical SMILES: C[C@H](C(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)N1CCOCC1)N
• InChI: InChI=1S/C16H23N3O4S/c1-12(17)16(20)18-5-4-13-10-15(3-2-14(13)11-18)24(21,22)19-6-8-23-9-7-19/h2-3,10,12H,4-9,11,17H2,1H3/t12-/m1/s1
• InChIKey: LBQJMVBUYUQTKR-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-1-[6-(morpholine-4-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]propan-1-one
• IUPAC Traditional name: (2R)-2-amino-1-[6-(morpholine-4-sulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
• Synonyms: (2R)-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): -2.9889803
• LogD (pH = 7.4): -1.3593003
• Log P: -0.3390577
• Molar Refractivity: 91.0609 cm^3
• Polarizability: 36.028606 Å^3
• Polar Surface Area: 92.94 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: 0.12
• LOG S: -3.19
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 2