2-(2-aminoacetyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase ID: 421776
• Molecular Formular: C16H20N4O3S2
• Molecular Mass: 380.485
• Monoisotopic Mass: 380.09768252
• SMILES: S(=O)(=O)(N(Cc1nccs1)C)c1cc2CN(C(=O)CN)CCc2cc1
• Canonical SMILES: NCC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N(Cc1nccs1)C
• InChI: InChI=1S/C16H20N4O3S2/c1-19(11-15-18-5-7-24-15)25(22,23)14-3-2-12-4-6-20(16(21)9-17)10-13(12)8-14/h2-3,5,7-8H,4,6,9-11,17H2,1H3
• InChIKey: FTKJKCYYYHHJBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoacetyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC Traditional name: 2-(2-aminoacetyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• Synonyms: 2-glycyl-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): -2.7207415
• LogD (pH = 7.4): -1.0364294
• Log P: -0.23288916
• Molar Refractivity: 96.6405 cm^3
• Polarizability: 37.928223 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: 1.41
• LOG S: -3.18
• Polar Surface Area: 96.6 Å^2
• Rotatable Bonds: 4