2-[(2R)-2-aminopropanoyl]-N-[2-(pyridin-2-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase ID: 492166
• Molecular Formular: C19H24N4O3S
• Molecular Mass: 388.48386
• Monoisotopic Mass: 388.15691165
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)[C@H](N)C)CCc2cc1)NCCc1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)S(=O)(=O)NCCc1ccccn1)[C@H](N)C
• InChI: InChI=1S/C19H24N4O3S/c1-14(20)19(24)23-11-8-15-5-6-18(12-16(15)13-23)27(25,26)22-10-7-17-4-2-3-9-21-17/h2-6,9,12,14,22H,7-8,10-11,13,20H2,1H3/t14-/m1/s1
• InChIKey: ITXBFDOPWGPSCJ-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R)-2-aminopropanoyl]-N-[2-(pyridin-2-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC Traditional name: 2-[(2R)-2-aminopropanoyl]-N-[2-(pyridin-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• Synonyms: 2-D-alanyl-N-(2-pyridin-2-ylethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.122142
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.212167
• LogD (pH = 7.4): -0.5394605
• Log P: 0.36025605
• Molar Refractivity: 103.7226 cm^3
• Polarizability: 41.037987 Å^3
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.73
• LOG S: -1.36
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 5