N-methyl-N-(2-{[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]amino}ethyl)methanesulfonamide

• ChemBase ID: 378329
• Molecular Formular: C16H27N3O2S
• Molecular Mass: 325.46948
• Monoisotopic Mass: 325.18239812
• SMILES: S(=O)(=O)(N(CCNC(CN1Cc2c(CC1)cccc2)C)C)C
• Canonical SMILES: CC(CN1CCc2c(C1)cccc2)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C16H27N3O2S/c1-14(17-9-11-18(2)22(3,20)21)12-19-10-8-15-6-4-5-7-16(15)13-19/h4-7,14,17H,8-13H2,1-3H3
• InChIKey: DLOJGQYETFAJCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(2-{[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]amino}ethyl)methanesulfonamide
• IUPAC Traditional name: N-(2-{[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]amino}ethyl)-N-methylmethanesulfonamide
• Synonyms: N-(2-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)-1-methylethyl]amino}ethyl)-N-methylmethanesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.1533787
• LogD (pH = 7.4): -0.8460466
• Log P: 0.74728036
• Molar Refractivity: 90.9448 cm^3
• Polarizability: 36.29427 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.17
• LOG S: -2.42
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6