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

• ChemBase ID: 405029
• Molecular Formular: C18H24N4O3S2
• Molecular Mass: 408.53816
• Monoisotopic Mass: 408.12898265
• SMILES: S(=O)(=O)(N(Cc1nccs1)C)c1cc2CN(C(=O)[C@@H](N)CC)CCc2cc1
• Canonical SMILES: CC[C@@H](C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N(Cc1nccs1)C)N
• InChI: InChI=1S/C18H24N4O3S2/c1-3-16(19)18(23)22-8-6-13-4-5-15(10-14(13)11-22)27(24,25)21(2)12-17-20-7-9-26-17/h4-5,7,9-10,16H,3,6,8,11-12,19H2,1-2H3/t16-/m0/s1
• InChIKey: OTBDJEDXYGMFSN-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-2-aminobutanoyl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC Traditional name: 2-[(2S)-2-aminobutanoyl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• Synonyms: 2-[(2S)-2-aminobutanoyl]-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): -1.8256319
• LogD (pH = 7.4): -0.2156249
• Log P: 0.8583975
• Molar Refractivity: 105.6584 cm^3
• Polarizability: 41.592278 Å^3
• Polar Surface Area: 96.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.29
• LOG S: -4.13
• Polar Surface Area: 96.6 Å^2
• Rotatable Bonds: 5