1-[3-(azetidine-1-sulfonyl)benzoyl]-3-(methoxymethyl)pyrrolidine

• ChemBase ID: 697620
• Molecular Formular: C16H22N2O4S
• Molecular Mass: 338.42188
• Monoisotopic Mass: 338.13002819
• SMILES: S(=O)(=O)(N1CCC1)c1cc(C(=O)N2CC(CC2)COC)ccc1
• Canonical SMILES: COCC1CCN(C1)C(=O)c1cccc(c1)S(=O)(=O)N1CCC1
• InChI: InChI=1S/C16H22N2O4S/c1-22-12-13-6-9-17(11-13)16(19)14-4-2-5-15(10-14)23(20,21)18-7-3-8-18/h2,4-5,10,13H,3,6-9,11-12H2,1H3
• InChIKey: SHHKIPCCCZYMSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(azetidine-1-sulfonyl)benzoyl]-3-(methoxymethyl)pyrrolidine
• IUPAC Traditional name: 1-[3-(azetidine-1-sulfonyl)benzoyl]-3-(methoxymethyl)pyrrolidine
• Synonyms: 1-[3-(azetidin-1-ylsulfonyl)benzoyl]-3-(methoxymethyl)pyrrolidine

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 0.23183073
• LogD (pH = 7.4): 0.23183085
• Log P: 0.23183085
• Molar Refractivity: 88.3712 cm^3
• Polarizability: 34.295116 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0

供应商提供(Chembridge)

• Log P: -0.3
• LOG S: -2.72
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0