4-{3-[(3S)-3-ethylmorpholine-4-carbonyl]phenyl}-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 492125
• Molecular Formular: C17H24N2O4S
• Molecular Mass: 352.44846
• Monoisotopic Mass: 352.14567826
• SMILES: S1(=O)(=O)CCN(c2cc(C(=O)N3[C@H](COCC3)CC)ccc2)CC1
• Canonical SMILES: CC[C@H]1COCCN1C(=O)c1cccc(c1)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C17H24N2O4S/c1-2-15-13-23-9-6-19(15)17(20)14-4-3-5-16(12-14)18-7-10-24(21,22)11-8-18/h3-5,12,15H,2,6-11,13H2,1H3/t15-/m0/s1
• InChIKey: HGLWDBJDKYRWSM-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[(3S)-3-ethylmorpholine-4-carbonyl]phenyl}-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-{3-[(3S)-3-ethylmorpholine-4-carbonyl]phenyl}-1λ^6-thiomorpholine-1,1-dione
• Synonyms: (3S)-4-[3-(1,1-dioxidothiomorpholin-4-yl)benzoyl]-3-ethylmorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7602273
• LogD (pH = 7.4): 0.7602358
• Log P: 0.76023585
• Molar Refractivity: 92.9775 cm^3
• Polarizability: 36.168503 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -1.05
• LOG S: -2.18
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 3