4-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-4-oxobutane-1-sulfonamide

• ChemBase ID: 565393
• Molecular Formular: C15H22N2O4S
• Molecular Mass: 326.41118
• Monoisotopic Mass: 326.13002819
• SMILES: S(=O)(=O)(N)CCCC(=O)N1C(c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)CCCS(=O)(=O)N
• InChI: InChI=1S/C15H22N2O4S/c1-21-13-6-2-5-12(11-13)14-7-3-9-17(14)15(18)8-4-10-22(16,19)20/h2,5-6,11,14H,3-4,7-10H2,1H3,(H2,16,19,20)
• InChIKey: XMQHDCHCHVKQPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-4-oxobutane-1-sulfonamide
• IUPAC Traditional name: 4-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-4-oxobutane-1-sulfonamide
• Synonyms: 4-[2-(3-methoxyphenyl)-1-pyrrolidinyl]-4-oxo-1-butanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.700946
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2933725
• LogD (pH = 7.4): 0.29335362
• Log P: 0.29337287
• Molar Refractivity: 83.6323 cm^3
• Polarizability: 33.408264 Å^3
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.67
• LOG S: -2.15
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 6