N-(2-methoxyethyl)-2-[(2S)-2-(methylamino)propanoyl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase ID: 784612
• Molecular Formular: C16H25N3O4S
• Molecular Mass: 355.4524
• Monoisotopic Mass: 355.1565773
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)[C@@H](NC)C)CC2)cc1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1ccc2c(c1)CCN(C2)C(=O)[C@@H](NC)C
• InChI: InChI=1S/C16H25N3O4S/c1-12(17-2)16(20)19-8-6-13-10-15(5-4-14(13)11-19)24(21,22)18-7-9-23-3/h4-5,10,12,17-18H,6-9,11H2,1-3H3/t12-/m0/s1
• InChIKey: ROYAYZHKEXYOSS-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-2-[(2S)-2-(methylamino)propanoyl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC Traditional name: N-(2-methoxyethyl)-2-[(2S)-2-(methylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• Synonyms: N-(2-methoxyethyl)-2-(N-methyl-L-alanyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.148175
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.9759943
• LogD (pH = 7.4): -1.4751922
• Log P: -0.19911557
• Molar Refractivity: 92.9078 cm^3
• Polarizability: 36.745964 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.27
• LOG S: -3.33
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6