2-cyclopropanecarbonyl-N-(oxolan-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase ID: 336842
• Molecular Formular: C18H24N2O4S
• Molecular Mass: 364.45916
• Monoisotopic Mass: 364.14567826
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)C3CC3)CCc2cc1)NCC1OCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)S(=O)(=O)NCC1CCCO1)C1CC1
• InChI: InChI=1S/C18H24N2O4S/c21-18(14-3-4-14)20-8-7-13-5-6-17(10-15(13)12-20)25(22,23)19-11-16-2-1-9-24-16/h5-6,10,14,16,19H,1-4,7-9,11-12H2
• InChIKey: CMDGDSOGRJPFKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.107251
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.209508
• LogD (pH = 7.4): 1.2087634
• Log P: 1.2095175
• Molar Refractivity: 94.89 cm^3
• Polarizability: 37.44829 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.74
• LOG S: -2.49
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4