N-(2-methoxyethyl)-2-[(2R)-oxolane-2-carbonyl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase ID: 622487
• Molecular Formular: C17H24N2O5S
• Molecular Mass: 368.44786
• Monoisotopic Mass: 368.14059288
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)[C@@H]3OCCC3)CC2)cc1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1ccc2c(c1)CCN(C2)C(=O)[C@H]1CCCO1
• InChI: InChI=1S/C17H24N2O5S/c1-23-10-7-18-25(21,22)15-5-4-14-12-19(8-6-13(14)11-15)17(20)16-3-2-9-24-16/h4-5,11,16,18H,2-3,6-10,12H2,1H3/t16-/m1/s1
• InChIKey: LPRDITZGRMLMIW-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-2-[(2R)-oxolane-2-carbonyl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC Traditional name: N-(2-methoxyethyl)-2-[(2R)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• Synonyms: N-(2-methoxyethyl)-2-[(2R)-tetrahydrofuran-2-ylcarbonyl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.122146
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.40777978
• LogD (pH = 7.4): 0.40706018
• Log P: 0.40778896
• Molar Refractivity: 94.0193 cm^3
• Polarizability: 37.059193 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.11
• LOG S: -3.29
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 5