3-(4-methanesulfonyl-1,4-diazepane-1-carbonyl)-2-methyl-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 430915
• Molecular Formular: C17H25N3O3S
• Molecular Mass: 351.4637
• Monoisotopic Mass: 351.16166268
• SMILES: S(=O)(=O)(N1CCN(C(=O)C2N(Cc3c(C2)cccc3)C)CCC1)C
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)N1CCCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C17H25N3O3S/c1-18-13-15-7-4-3-6-14(15)12-16(18)17(21)19-8-5-9-20(11-10-19)24(2,22)23/h3-4,6-7,16H,5,8-13H2,1-2H3
• InChIKey: OYSIIBADVSPTLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methanesulfonyl-1,4-diazepane-1-carbonyl)-2-methyl-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 3-(4-methanesulfonyl-1,4-diazepane-1-carbonyl)-2-methyl-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-methyl-3-{[4-(methylsulfonyl)-1,4-diazepan-1-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.7550611
• LogD (pH = 7.4): -0.28562325
• Log P: -0.08610733
• Molar Refractivity: 94.1435 cm^3
• Polarizability: 37.18353 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.18
• LOG S: -2.77
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 1