N-[(2S)-1-oxo-1-[7-(pyrrolidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]propan-2-yl]acetamide

• ChemBase ID: 379327
• Molecular Formular: C18H25N3O4S
• Molecular Mass: 379.4738
• Monoisotopic Mass: 379.1565773
• SMILES: S(=O)(=O)(N1CCCC1)c1cc2CN(C(=O)[C@@H](NC(=O)C)C)CCc2cc1
• Canonical SMILES: C[C@@H](C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N1CCCC1)NC(=O)C
• InChI: InChI=1S/C18H25N3O4S/c1-13(19-14(2)22)18(23)20-10-7-15-5-6-17(11-16(15)12-20)26(24,25)21-8-3-4-9-21/h5-6,11,13H,3-4,7-10,12H2,1-2H3,(H,19,22)/t13-/m0/s1
• InChIKey: HRSYHVOFLZIOKN-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-oxo-1-[7-(pyrrolidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]propan-2-yl]acetamide
• IUPAC Traditional name: N-[(2S)-1-oxo-1-[7-(pyrrolidine-1-sulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]acetamide
• Synonyms: N-{(1S)-1-methyl-2-oxo-2-[7-(pyrrolidin-1-ylsulfonyl)-3,4-dihydroisoquinolin-2(1H)-yl]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.013452
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.10408666
• LogD (pH = 7.4): 0.10407743
• Log P: 0.104086794
• Molar Refractivity: 98.9712 cm^3
• Polarizability: 38.70571 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.85
• LOG S: -2.69
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 3