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

• ChemBase ID: 447401
• Molecular Formular: C16H24N2O5S2
• Molecular Mass: 388.50216
• Monoisotopic Mass: 388.11266388
• SMILES: S(=O)(=O)(N1C(COC)CCC1)c1cc2CN(S(=O)(=O)C)CCc2cc1
• Canonical SMILES: COCC1CCCN1S(=O)(=O)c1ccc2c(c1)CN(CC2)S(=O)(=O)C
• InChI: InChI=1S/C16H24N2O5S2/c1-23-12-15-4-3-8-18(15)25(21,22)16-6-5-13-7-9-17(24(2,19)20)11-14(13)10-16/h5-6,10,15H,3-4,7-9,11-12H2,1-2H3
• InChIKey: DLLOOVWJCOLYMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.14843617
• LogD (pH = 7.4): 0.14843617
• Log P: 0.14843617
• Molar Refractivity: 95.9885 cm^3
• Polarizability: 38.64386 Å^3
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.01
• LOG S: -2.9
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 3