2-cyclopropanecarbonyl-N-(cyclopropylmethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase ID: 793772
• Molecular Formular: C20H28N2O3S
• Molecular Mass: 376.51292
• Monoisotopic Mass: 376.18206377
• SMILES: S(=O)(=O)(N(CC1CC1)CCC)c1cc2CN(C(=O)C3CC3)CCc2cc1
• Canonical SMILES: CCCN(S(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)C1CC1)CC1CC1
• InChI: InChI=1S/C20H28N2O3S/c1-2-10-22(13-15-3-4-15)26(24,25)19-8-7-16-9-11-21(14-18(16)12-19)20(23)17-5-6-17/h7-8,12,15,17H,2-6,9-11,13-14H2,1H3
• InChIKey: WXYHTOKPOYCYDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropanecarbonyl-N-(cyclopropylmethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC Traditional name: 2-cyclopropanecarbonyl-N-(cyclopropylmethyl)-N-propyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• Synonyms: 2-(cyclopropylcarbonyl)-N-(cyclopropylmethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6745121
• LogD (pH = 7.4): 2.6745121
• Log P: 2.6745121
• Molar Refractivity: 102.7466 cm^3
• Polarizability: 40.404865 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 6

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.07
• LOG S: -4.57
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 6