(2S)-2-amino-1-{6-[(4-methylpiperazin-1-yl)sulfonyl]-1,2,3,4-tetrahydroisoquinolin-2-yl}butan-1-one

• ChemBase ID: 865907
• Molecular Formular: C18H28N4O3S
• Molecular Mass: 380.50492
• Monoisotopic Mass: 380.18821178
• SMILES: S(=O)(=O)(N1CCN(CC1)C)c1cc2c(CN(C(=O)[C@@H](N)CC)CC2)cc1
• Canonical SMILES: CC[C@@H](C(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)N1CCN(CC1)C)N
• InChI: InChI=1S/C18H28N4O3S/c1-3-17(19)18(23)21-7-6-14-12-16(5-4-15(14)13-21)26(24,25)22-10-8-20(2)9-11-22/h4-5,12,17H,3,6-11,13,19H2,1-2H3/t17-/m0/s1
• InChIKey: XCLLPCFUKHSTMA-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-1-{6-[(4-methylpiperazin-1-yl)sulfonyl]-1,2,3,4-tetrahydroisoquinolin-2-yl}butan-1-one
• IUPAC Traditional name: (2S)-2-amino-1-[6-(4-methylpiperazin-1-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
• Synonyms: ((1S)-1-{[6-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}propyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.066252
• LogD (pH = 7.4): -0.84252834
• Log P: 0.2490847
• Molar Refractivity: 102.5605 cm^3
• Polarizability: 40.509808 Å^3
• Polar Surface Area: 86.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.09
• LOG S: -2.9
• Polar Surface Area: 86.95 Å^2
• Rotatable Bonds: 3