2-[(2R)-2-aminopropanoyl]-N-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase ID: 572005
• Molecular Formular: C19H22ClN3O3S
• Molecular Mass: 407.91428
• Monoisotopic Mass: 407.10704026
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)[C@H](N)C)CC2)cc1)NCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CNS(=O)(=O)c1ccc2c(c1)CCN(C2)C(=O)[C@H](N)C
• InChI: InChI=1S/C19H22ClN3O3S/c1-13(21)19(24)23-9-8-15-10-18(7-4-16(15)12-23)27(25,26)22-11-14-2-5-17(20)6-3-14/h2-7,10,13,22H,8-9,11-12,21H2,1H3/t13-/m1/s1
• InChIKey: USWHDBYCKVQICB-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R)-2-aminopropanoyl]-N-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC Traditional name: 2-[(2R)-2-aminopropanoyl]-N-[(4-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• Synonyms: 2-D-alanyl-N-(4-chlorobenzyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.122807
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.66502297
• LogD (pH = 7.4): 0.9643551
• Log P: 1.8635441
• Molar Refractivity: 106.5071 cm^3
• Polarizability: 41.96915 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: 2.4
• LOG S: -4.22
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4