2-(2-amino-2-methylpropanoyl)-N-(thiophen-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase ID: 440350
• Molecular Formular: C18H23N3O3S2
• Molecular Mass: 393.52352
• Monoisotopic Mass: 393.11808361
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)C(N)(C)C)CC2)cc1)NCc1sccc1
• Canonical SMILES: O=C(C(N)(C)C)N1CCc2c(C1)ccc(c2)S(=O)(=O)NCc1cccs1
• InChI: InChI=1S/C18H23N3O3S2/c1-18(2,19)17(22)21-8-7-13-10-16(6-5-14(13)12-21)26(23,24)20-11-15-4-3-9-25-15/h3-6,9-10,20H,7-8,11-12,19H2,1-2H3
• InChIKey: YECKXVILWANCCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-2-methylpropanoyl)-N-(thiophen-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC Traditional name: 2-(2-amino-2-methylpropanoyl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• Synonyms: 2-(2-methylalanyl)-N-(2-thienylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.126512
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0536609
• LogD (pH = 7.4): 0.47427237
• Log P: 1.5436546
• Molar Refractivity: 103.3055 cm^3
• Polarizability: 40.605927 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.83
• LOG S: -3.63
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4