5-(morpholine-4-sulfonyl)-2-[(2R)-oxolane-2-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 516935
• Molecular Formular: C18H24N2O5S
• Molecular Mass: 380.45856
• Monoisotopic Mass: 380.14059288
• SMILES: S(=O)(=O)(c1c2c(CN(C(=O)[C@@H]3OCCC3)CC2)ccc1)N1CCOCC1
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2S(=O)(=O)N1CCOCC1)[C@H]1CCCO1
• InChI: InChI=1S/C18H24N2O5S/c21-18(16-4-2-10-25-16)19-7-6-15-14(13-19)3-1-5-17(15)26(22,23)20-8-11-24-12-9-20/h1,3,5,16H,2,4,6-13H2/t16-/m1/s1
• InChIKey: UACSPRSEQVQTHU-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(morpholine-4-sulfonyl)-2-[(2R)-oxolane-2-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 5-(morpholine-4-sulfonyl)-2-[(2R)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline
• Synonyms: 5-(morpholin-4-ylsulfonyl)-2-[(2R)-tetrahydrofuran-2-ylcarbonyl]-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.905983
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.45994008
• LogD (pH = 7.4): 0.45994008
• Log P: 0.45994008
• Molar Refractivity: 96.947 cm^3
• Polarizability: 38.175465 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.2
• LOG S: -3.46
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 2