2-(2-cyclopentylacetyl)-N-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinoline-8-sulfonamide

• ChemBase ID: 548675
• Molecular Formular: C19H28N2O4S
• Molecular Mass: 380.50162
• Monoisotopic Mass: 380.17697839
• SMILES: S(=O)(=O)(c1c2CN(C(=O)CC3CCCC3)CCc2ccc1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1cccc2c1CN(CC2)C(=O)CC1CCCC1
• InChI: InChI=1S/C19H28N2O4S/c1-25-12-10-20-26(23,24)18-8-4-7-16-9-11-21(14-17(16)18)19(22)13-15-5-2-3-6-15/h4,7-8,15,20H,2-3,5-6,9-14H2,1H3
• InChIKey: WBCBDNMLGLZAJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-cyclopentylacetyl)-N-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinoline-8-sulfonamide
• IUPAC Traditional name: 2-(2-cyclopentylacetyl)-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-8-sulfonamide
• Synonyms: 2-(cyclopentylacetyl)-N-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinoline-8-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.954735
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8216779
• LogD (pH = 7.4): 1.8206208
• Log P: 1.8216918
• Molar Refractivity: 101.4559 cm^3
• Polarizability: 40.00221 Å^3
• Polar Surface Area: 75.71 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: 2.41
• LOG S: -4.03
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6