(3S,4S)-1-(3-fluoro-2-methoxybenzoyl)-4-(morpholin-4-yl)pyrrolidin-3-ol

• ChemBase ID: 632984
• Molecular Formular: C16H21FN2O4
• Molecular Mass: 324.3473432
• Monoisotopic Mass: 324.14853538
• SMILES: N1(C(=O)c2c(c(F)ccc2)OC)C[C@@H]([C@H](C1)O)N1CCOCC1
• Canonical SMILES: COc1c(F)cccc1C(=O)N1C[C@@H]([C@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C16H21FN2O4/c1-22-15-11(3-2-4-12(15)17)16(21)19-9-13(14(20)10-19)18-5-7-23-8-6-18/h2-4,13-14,20H,5-10H2,1H3/t13-,14-/m0/s1
• InChIKey: ZGNUCUIUMMMCQK-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(3-fluoro-2-methoxybenzoyl)-4-(morpholin-4-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-(3-fluoro-2-methoxybenzoyl)-4-(morpholin-4-yl)pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-(3-fluoro-2-methoxybenzoyl)-4-(4-morpholinyl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.164883
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.18577993
• LogD (pH = 7.4): 0.30264434
• Log P: 0.31432018
• Molar Refractivity: 82.3667 cm^3
• Polarizability: 31.559559 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.79
• LOG S: -2.2
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 3