(2S)-2-(methylamino)-1-[7-(1,2,3,4-tetrahydroquinoline-1-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]propan-1-one

• ChemBase ID: 651352
• Molecular Formular: C22H27N3O3S
• Molecular Mass: 413.53308
• Monoisotopic Mass: 413.17731274
• SMILES: S(=O)(=O)(N1c2c(CCC1)cccc2)c1cc2CN(C(=O)[C@@H](NC)C)CCc2cc1
• Canonical SMILES: CN[C@H](C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N1CCCc2c1cccc2)C
• InChI: InChI=1S/C22H27N3O3S/c1-16(23-2)22(26)24-13-11-17-9-10-20(14-19(17)15-24)29(27,28)25-12-5-7-18-6-3-4-8-21(18)25/h3-4,6,8-10,14,16,23H,5,7,11-13,15H2,1-2H3/t16-/m0/s1
• InChIKey: ZPFNBGUUJBZHEL-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(methylamino)-1-[7-(1,2,3,4-tetrahydroquinoline-1-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]propan-1-one
• IUPAC Traditional name: (2S)-1-[7-(3,4-dihydro-2H-quinoline-1-sulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(methylamino)propan-1-one
• Synonyms: (2S)-1-[7-(3,4-dihydroquinolin-1(2H)-ylsulfonyl)-3,4-dihydroisoquinolin-2(1H)-yl]-N-methyl-1-oxopropan-2-amine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5638051
• LogD (pH = 7.4): 0.93644595
• Log P: 2.4544387
• Molar Refractivity: 114.4492 cm^3
• Polarizability: 44.870243 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 1.99
• LOG S: -3.91