2-(ethanesulfonyl)-7-{[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 861369
• Molecular Formular: C17H26N2O5S2
• Molecular Mass: 402.52874
• Monoisotopic Mass: 402.12831394
• SMILES: S(=O)(=O)(N1C(COC)CCC1)c1cc2CN(S(=O)(=O)CC)CCc2cc1
• Canonical SMILES: COCC1CCCN1S(=O)(=O)c1ccc2c(c1)CN(CC2)S(=O)(=O)CC
• InChI: InChI=1S/C17H26N2O5S2/c1-3-25(20,21)18-10-8-14-6-7-17(11-15(14)12-18)26(22,23)19-9-4-5-16(19)13-24-2/h6-7,11,16H,3-5,8-10,12-13H2,1-2H3
• InChIKey: SSOUEPUSGPNDFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethanesulfonyl)-7-{[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-(ethanesulfonyl)-7-[2-(methoxymethyl)pyrrolidin-1-ylsulfonyl]-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-(ethylsulfonyl)-7-{[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.65743333
• LogD (pH = 7.4): 0.65743333
• Log P: 0.65743333
• Molar Refractivity: 100.8609 cm^3
• Polarizability: 40.473614 Å^3
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.54
• LOG S: -3.45
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 4