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

• ChemBase ID: 849975
• Molecular Formular: C18H26N2O5S2
• Molecular Mass: 414.53944
• Monoisotopic Mass: 414.12831394
• SMILES: S(=O)(=O)(N1C(COC)CCC1)c1cc2CN(S(=O)(=O)C3CC3)CCc2cc1
• Canonical SMILES: COCC1CCCN1S(=O)(=O)c1ccc2c(c1)CN(CC2)S(=O)(=O)C1CC1
• InChI: InChI=1S/C18H26N2O5S2/c1-25-13-16-3-2-9-20(16)27(23,24)18-5-4-14-8-10-19(12-15(14)11-18)26(21,22)17-6-7-17/h4-5,11,16-17H,2-3,6-10,12-13H2,1H3
• InChIKey: RQCZIOJYTFZKFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopropanesulfonyl)-7-{[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-(cyclopropanesulfonyl)-7-[2-(methoxymethyl)pyrrolidin-1-ylsulfonyl]-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-(cyclopropylsulfonyl)-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): 0.9183791
• LogD (pH = 7.4): 0.9183791
• Log P: 0.9183791
• Molar Refractivity: 103.4473 cm^3
• Polarizability: 41.589832 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: 1.38
• LOG S: -3.4
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 4