N-[(3S,4S)-4-methoxy-1,1-dioxo-1λ6-thiolan-3-yl]-1-phenylcyclohexane-1-carboxamide

• ChemBase ID: 346133
• Molecular Formular: C18H25NO4S
• Molecular Mass: 351.4604
• Monoisotopic Mass: 351.15042929
• SMILES: S1(=O)(=O)C[C@@H](NC(=O)C2(c3ccccc3)CCCCC2)[C@@H](C1)OC
• Canonical SMILES: CO[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)C1(CCCCC1)c1ccccc1
• InChI: InChI=1S/C18H25NO4S/c1-23-16-13-24(21,22)12-15(16)19-17(20)18(10-6-3-7-11-18)14-8-4-2-5-9-14/h2,4-5,8-9,15-16H,3,6-7,10-13H2,1H3,(H,19,20)/t15-,16-/m1/s1
• InChIKey: UAMBDIFNVXYCNU-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4S)-4-methoxy-1,1-dioxo-1λ^6-thiolan-3-yl]-1-phenylcyclohexane-1-carboxamide
• IUPAC Traditional name: N-[(3S,4S)-4-methoxy-1,1-dioxo-1λ^6-thiolan-3-yl]-1-phenylcyclohexane-1-carboxamide
• Synonyms: N-[(3S*,4S*)-4-methoxy-1,1-dioxidotetrahydro-3-thienyl]-1-phenylcyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.237189
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7296233
• LogD (pH = 7.4): 1.7296231
• Log P: 1.7296237
• Molar Refractivity: 91.1465 cm^3
• Polarizability: 37.060253 Å^3
• Polar Surface Area: 72.47 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: 1.56
• LOG S: -3.1
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 4