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

• ChemBase ID: 820656
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)CN)CCc2cc1)NCCc1ncccc1
• Canonical SMILES: NCC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)NCCc1ccccn1
• InChI: InChI=1S/C18H22N4O3S/c19-12-18(23)22-10-7-14-4-5-17(11-15(14)13-22)26(24,25)21-9-6-16-3-1-2-8-20-16/h1-5,8,11,21H,6-7,9-10,12-13,19H2
• InChIKey: OFXRXTPIBRAORF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.118689
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6188707
• LogD (pH = 7.4): -0.8919784
• Log P: -0.17062704
• Molar Refractivity: 99.2287 cm^3
• Polarizability: 39.20066 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: 0.38
• LOG S: -0.95
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 5