N-cyclobutyl-2-[(2R)-oxolane-2-carbonyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase ID: 601913
• Molecular Formular: C18H24N2O4S
• Molecular Mass: 364.45916
• Monoisotopic Mass: 364.14567826
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)[C@@H]3OCCC3)CCc2cc1)NC1CCC1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)S(=O)(=O)NC1CCC1)[C@H]1CCCO1
• InChI: InChI=1S/C18H24N2O4S/c21-18(17-5-2-10-24-17)20-9-8-13-6-7-16(11-14(13)12-20)25(22,23)19-15-3-1-4-15/h6-7,11,15,17,19H,1-5,8-10,12H2/t17-/m1/s1
• InChIKey: MLZHUMLEBXEKSK-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclobutyl-2-[(2R)-oxolane-2-carbonyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC Traditional name: N-cyclobutyl-2-[(2R)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• Synonyms: N-cyclobutyl-2-[(2R)-tetrahydrofuran-2-ylcarbonyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.105104
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3648881
• LogD (pH = 7.4): 1.3641398
• Log P: 1.3648977
• Molar Refractivity: 94.788 cm^3
• Polarizability: 37.44828 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.03
• LOG S: -2.74
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3