2-[(2S)-2-amino-3-hydroxypropanoyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase ID: 684165
• Molecular Formular: C15H19N5O4S2
• Molecular Mass: 397.47246
• Monoisotopic Mass: 397.08784611
• SMILES: S(=O)(=O)(Nc1sc(nn1)C)c1cc2CN(C(=O)[C@@H](N)CO)CCc2cc1
• Canonical SMILES: OC[C@@H](C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1nnc(s1)C)N
• InChI: InChI=1S/C15H19N5O4S2/c1-9-17-18-15(25-9)19-26(23,24)12-3-2-10-4-5-20(7-11(10)6-12)14(22)13(16)8-21/h2-3,6,13,21H,4-5,7-8,16H2,1H3,(H,18,19)/t13-/m0/s1
• InChIKey: YKPCFLBUZQNACK-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-2-amino-3-hydroxypropanoyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC Traditional name: 2-[(2S)-2-amino-3-hydroxypropanoyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• Synonyms: N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-L-seryl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.550182
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.9635234
• LogD (pH = 7.4): -1.9867277
• Log P: -2.0383487
• Molar Refractivity: 97.6562 cm^3
• Polarizability: 37.702843 Å^3
• Polar Surface Area: 138.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 0.08
• LOG S: -3.48
• Polar Surface Area: 138.51 Å^2
• Rotatable Bonds: 4