(3R,5S)-5-{4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}pyrrolidin-3-ol

• ChemBase ID: 446935
• Molecular Formular: C17H24FN3O2
• Molecular Mass: 321.3897632
• Monoisotopic Mass: 321.18525524
• SMILES: C(=O)(N1CCN(Cc2c(F)cccc2)CCC1)[C@H]1NC[C@@H](C1)O
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)N1CCCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C17H24FN3O2/c18-15-5-2-1-4-13(15)12-20-6-3-7-21(9-8-20)17(23)16-10-14(22)11-19-16/h1-2,4-5,14,16,19,22H,3,6-12H2/t14-,16+/m1/s1
• InChIKey: PXBBSPZZLKJHDS-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-5-{4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}pyrrolidin-3-ol
• IUPAC Traditional name: (3R,5S)-5-{4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}pyrrolidin-3-ol
• Synonyms: (3R,5S)-5-{[4-(2-fluorobenzyl)-1,4-diazepan-1-yl]carbonyl}-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.826189
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.2764277
• LogD (pH = 7.4): -1.6704293
• Log P: 0.16982487
• Molar Refractivity: 86.7423 cm^3
• Polarizability: 33.679367 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.01
• LOG S: -2.85
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 3