4-{3-[(3-methoxypyrrolidin-1-yl)sulfonyl]benzoyl}thiomorpholine

• ChemBase ID: 777732
• Molecular Formular: C16H22N2O4S2
• Molecular Mass: 370.48688
• Monoisotopic Mass: 370.10209919
• SMILES: S(=O)(=O)(N1CC(CC1)OC)c1cc(C(=O)N2CCSCC2)ccc1
• Canonical SMILES: COC1CCN(C1)S(=O)(=O)c1cccc(c1)C(=O)N1CCSCC1
• InChI: InChI=1S/C16H22N2O4S2/c1-22-14-5-6-18(12-14)24(20,21)15-4-2-3-13(11-15)16(19)17-7-9-23-10-8-17/h2-4,11,14H,5-10,12H2,1H3
• InChIKey: AIBTVFCUXDVZQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[(3-methoxypyrrolidin-1-yl)sulfonyl]benzoyl}thiomorpholine
• IUPAC Traditional name: 4-[3-(3-methoxypyrrolidin-1-ylsulfonyl)benzoyl]thiomorpholine
• Synonyms: 4-{3-[(3-methoxypyrrolidin-1-yl)sulfonyl]benzoyl}thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5870062
• LogD (pH = 7.4): 0.5870063
• Log P: 0.5870063
• Molar Refractivity: 95.8513 cm^3
• Polarizability: 37.362076 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: -0.06
• LOG S: -3.16
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 3