2-[(2S)-2-aminohexanoyl]-N-cyclobutyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase ID: 710026
• Molecular Formular: C19H29N3O3S
• Molecular Mass: 379.51686
• Monoisotopic Mass: 379.1929628
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)[C@@H](N)CCCC)CCc2cc1)NC1CCC1
• Canonical SMILES: CCCC[C@@H](C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)NC1CCC1)N
• InChI: InChI=1S/C19H29N3O3S/c1-2-3-7-18(20)19(23)22-11-10-14-8-9-17(12-15(14)13-22)26(24,25)21-16-5-4-6-16/h8-9,12,16,18,21H,2-7,10-11,13,20H2,1H3/t18-/m0/s1
• InChIKey: MTRXBJLDECNHQD-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-2-aminohexanoyl]-N-cyclobutyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC Traditional name: 2-[(2S)-2-aminohexanoyl]-N-cyclobutyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• Synonyms: N-cyclobutyl-2-L-norleucyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.55
• LOG S: -4.14
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2

JChem

• Molar Refractivity: 102.6279 cm^3
• Polarizability: 40.818962 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.114236
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.70110947
• LogD (pH = 7.4): 0.91135013
• Log P: 1.8458989