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

• ChemBase ID: 508621
• Molecular Formular: C22H27N3O3S
• Molecular Mass: 413.53308
• Monoisotopic Mass: 413.17731274
• SMILES: S(=O)(=O)(N1c2c(CCC1)cccc2)c1cc2CN(C(=O)[C@@H](N)CC)CCc2cc1
• Canonical SMILES: CC[C@@H](C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N1CCCc2c1cccc2)N
• InChI: InChI=1S/C22H27N3O3S/c1-2-20(23)22(26)24-13-11-16-9-10-19(14-18(16)15-24)29(27,28)25-12-5-7-17-6-3-4-8-21(17)25/h3-4,6,8-10,14,20H,2,5,7,11-13,15,23H2,1H3/t20-/m0/s1
• InChIKey: GMIGRRRWYVCAGH-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-1-[7-(1,2,3,4-tetrahydroquinoline-1-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]butan-1-one
• IUPAC Traditional name: (2S)-2-amino-1-[7-(3,4-dihydro-2H-quinoline-1-sulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
• Synonyms: ((1S)-1-{[7-(3,4-dihydroquinolin-1(2H)-ylsulfonyl)-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}propyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.1394631
• LogD (pH = 7.4): 1.4703608
• Log P: 2.5443807
• Molar Refractivity: 114.1986 cm^3
• Polarizability: 44.870243 Å^3
• Polar Surface Area: 83.71 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: 2.29
• LOG S: -4.17
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 3