N-[(3S,4R)-1-(butane-1-sulfonyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 498236
• Molecular Formular: C17H26N2O4S
• Molecular Mass: 354.46434
• Monoisotopic Mass: 354.16132832
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC)CCCC
• Canonical SMILES: CCCCS(=O)(=O)N1C[C@H]([C@@H](C1)c1ccc(cc1)OC)NC(=O)C
• InChI: InChI=1S/C17H26N2O4S/c1-4-5-10-24(21,22)19-11-16(17(12-19)18-13(2)20)14-6-8-15(23-3)9-7-14/h6-9,16-17H,4-5,10-12H2,1-3H3,(H,18,20)/t16-,17+/m0/s1
• InChIKey: FQYBKAHKBYUZFC-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(butane-1-sulfonyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-(butane-1-sulfonyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-(butylsulfonyl)-4-(4-methoxyphenyl)-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.30229
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8137117
• LogD (pH = 7.4): 0.81371176
• Log P: 0.81371176
• Molar Refractivity: 92.7925 cm^3
• Polarizability: 37.07785 Å^3
• Polar Surface Area: 75.71 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: 2.42
• LOG S: -3.85
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6