N-[(3S,4R)-1-(3-fluoro-4-methoxybenzenesulfonyl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 345732
• Molecular Formular: C16H23FN2O4S
• Molecular Mass: 358.4282232
• Monoisotopic Mass: 358.13625645
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)NC(=O)C)C(C)C)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)S(=O)(=O)N1C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• InChI: InChI=1S/C16H23FN2O4S/c1-10(2)13-8-19(9-15(13)18-11(3)20)24(21,22)12-5-6-16(23-4)14(17)7-12/h5-7,10,13,15H,8-9H2,1-4H3,(H,18,20)/t13-,15+/m0/s1
• InChIKey: DSHBEPKOXVHZHU-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(3-fluoro-4-methoxybenzenesulfonyl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-(3-fluoro-4-methoxybenzenesulfonyl)-4-isopropylpyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-1-[(3-fluoro-4-methoxyphenyl)sulfonyl]-4-isopropyl-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.172387
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1926353
• LogD (pH = 7.4): 1.1926353
• Log P: 1.1926354
• Molar Refractivity: 88.2151 cm^3
• Polarizability: 34.94359 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.66
• LOG S: -4.08
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4