2-[(2S)-2-aminobutanoyl]-N-(pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase ID: 841475
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: S(=O)(=O)(Nc1cnccc1)c1cc2CN(C(=O)[C@@H](N)CC)CCc2cc1
• Canonical SMILES: CC[C@@H](C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1cccnc1)N
• InChI: InChI=1S/C18H22N4O3S/c1-2-17(19)18(23)22-9-7-13-5-6-16(10-14(13)12-22)26(24,25)21-15-4-3-8-20-11-15/h3-6,8,10-11,17,21H,2,7,9,12,19H2,1H3/t17-/m0/s1
• InChIKey: BSUIAVWEOLJFQP-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-2-aminobutanoyl]-N-(pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC Traditional name: 2-[(2S)-2-aminobutanoyl]-N-(pyridin-3-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• Synonyms: 2-[(2S)-2-aminobutanoyl]-N-pyridin-3-yl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.1391463
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6960725
• LogD (pH = 7.4): -0.3238463
• Log P: -0.21846676
• Molar Refractivity: 99.2344 cm^3
• Polarizability: 39.195553 Å^3
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.63
• LOG S: -3.32
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 4