N-{[(2S,4S)-4-fluoro-1-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]pyrrolidin-2-yl]methyl}acetamide

• ChemBase ID: 389874
• Molecular Formular: C18H25FN2O4S
• Molecular Mass: 384.4655032
• Monoisotopic Mass: 384.15190651
• SMILES: S(=O)(=O)(N1[C@@H](C[C@@H](C1)F)CNC(=O)C)c1c2c(c(cc1)OC)CCCC2
• Canonical SMILES: COc1ccc(c2c1CCCC2)S(=O)(=O)N1C[C@H](C[C@H]1CNC(=O)C)F
• InChI: InChI=1S/C18H25FN2O4S/c1-12(22)20-10-14-9-13(19)11-21(14)26(23,24)18-8-7-17(25-2)15-5-3-4-6-16(15)18/h7-8,13-14H,3-6,9-11H2,1-2H3,(H,20,22)/t13-,14-/m0/s1
• InChIKey: HECYAEXHROGTAH-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2S,4S)-4-fluoro-1-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]pyrrolidin-2-yl]methyl}acetamide
• IUPAC Traditional name: N-{[(2S,4S)-4-fluoro-1-(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-ylsulfonyl)pyrrolidin-2-yl]methyl}acetamide
• Synonyms: N-({(2S,4S)-4-fluoro-1-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]pyrrolidin-2-yl}methyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.633207
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5520331
• LogD (pH = 7.4): 1.5520331
• Log P: 1.5520332
• Molar Refractivity: 96.1853 cm^3
• Polarizability: 37.768368 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: 2.73
• LOG S: -4.33
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4