2-(2-aminoacetyl)-N-methyl-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase ID: 592295
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: S(=O)(=O)(N(Cc1cnccc1)C)c1cc2CN(C(=O)CN)CCc2cc1
• Canonical SMILES: NCC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N(Cc1cccnc1)C
• InChI: InChI=1S/C18H22N4O3S/c1-21(12-14-3-2-7-20-11-14)26(24,25)17-5-4-15-6-8-22(18(23)10-19)13-16(15)9-17/h2-5,7,9,11H,6,8,10,12-13,19H2,1H3
• InChIKey: PTKJEYYKUTWWAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoacetyl)-N-methyl-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC Traditional name: 2-(2-aminoacetyl)-N-methyl-N-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• Synonyms: 2-glycyl-N-methyl-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.7415633
• LogD (pH = 7.4): -0.9870545
• Log P: -0.18252082
• Molar Refractivity: 99.9482 cm^3
• Polarizability: 39.197964 Å^3
• Polar Surface Area: 96.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.45
• LOG S: -1.01
• Polar Surface Area: 96.6 Å^2
• Rotatable Bonds: 4