N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide

• ChemBase ID: 703352
• Molecular Formular: C15H19NO5S
• Molecular Mass: 325.38006
• Monoisotopic Mass: 325.09839371
• SMILES: S1(=O)(=O)C[C@@H](NC(=O)C2(CC2)c2ccc(cc2)OC)[C@@H](C1)O
• Canonical SMILES: COc1ccc(cc1)C1(CC1)C(=O)N[C@@H]1CS(=O)(=O)C[C@H]1O
• InChI: InChI=1S/C15H19NO5S/c1-21-11-4-2-10(3-5-11)15(6-7-15)14(18)16-12-8-22(19,20)9-13(12)17/h2-5,12-13,17H,6-9H2,1H3,(H,16,18)/t12-,13-/m1/s1
• InChIKey: LVLSHPUYLLFZSC-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide
• IUPAC Traditional name: N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide
• Synonyms: N-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]-1-(4-methoxyphenyl)cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.786912
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.40488017
• LogD (pH = 7.4): -0.40488172
• Log P: -0.4048801
• Molar Refractivity: 79.0555 cm^3
• Polarizability: 32.19944 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.85
• LOG S: -0.85
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 4