2-[(2R)-2-aminopropanoyl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase ID: 485437
• Molecular Formular: C17H22N4O3S2
• Molecular Mass: 394.51158
• Monoisotopic Mass: 394.11333258
• SMILES: S(=O)(=O)(N(Cc1nccs1)C)c1cc2CN(C(=O)[C@H](N)C)CCc2cc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)S(=O)(=O)N(Cc1nccs1)C)[C@H](N)C
• InChI: InChI=1S/C17H22N4O3S2/c1-12(18)17(22)21-7-5-13-3-4-15(9-14(13)10-21)26(23,24)20(2)11-16-19-6-8-25-16/h3-4,6,8-9,12H,5,7,10-11,18H2,1-2H3/t12-/m1/s1
• InChIKey: NQXVEYROJQOCAF-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R)-2-aminopropanoyl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC Traditional name: 2-[(2R)-2-aminopropanoyl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• Synonyms: 2-D-alanyl-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.314233
• LogD (pH = 7.4): -0.68436986
• Log P: 0.33587506
• Molar Refractivity: 101.1344 cm^3
• Polarizability: 39.759674 Å^3
• Polar Surface Area: 96.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.76
• LOG S: -3.58
• Polar Surface Area: 96.6 Å^2
• Rotatable Bonds: 4