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

• ChemBase ID: 530997
• Molecular Formular: C16H21N5O3S2
• Molecular Mass: 395.49964
• Monoisotopic Mass: 395.10858156
• SMILES: S(=O)(=O)(Nc1sc(nn1)C)c1cc2CN(C(=O)[C@@H](NC)C)CCc2cc1
• Canonical SMILES: CN[C@H](C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1nnc(s1)C)C
• InChI: InChI=1S/C16H21N5O3S2/c1-10(17-3)15(22)21-7-6-12-4-5-14(8-13(12)9-21)26(23,24)20-16-19-18-11(2)25-16/h4-5,8,10,17H,6-7,9H2,1-3H3,(H,19,20)/t10-/m0/s1
• InChIKey: XZXDBMOLYCBIDT-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.5709877
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8083397
• LogD (pH = 7.4): -0.7886438
• Log P: -0.73406667
• Molar Refractivity: 100.8871 cm^3
• Polarizability: 38.855946 Å^3
• Polar Surface Area: 104.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.64
• LOG S: -2.63
• Polar Surface Area: 104.29 Å^2
• Rotatable Bonds: 4