(2S)-2,6-diamino-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]hexan-1-one

• ChemBase ID: 413376
• Molecular Formular: C17H27FN4O
• Molecular Mass: 322.4208832
• Monoisotopic Mass: 322.21688972
• SMILES: C(=O)(N1CCN(c2ccc(cc2)F)CCC1)[C@@H](N)CCCCN
• Canonical SMILES: NCCCC[C@@H](C(=O)N1CCCN(CC1)c1ccc(cc1)F)N
• InChI: InChI=1S/C17H27FN4O/c18-14-5-7-15(8-6-14)21-10-3-11-22(13-12-21)17(23)16(20)4-1-2-9-19/h5-8,16H,1-4,9-13,19-20H2/t16-/m0/s1
• InChIKey: SLEASBOBKIRBMA-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2,6-diamino-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]hexan-1-one
• IUPAC Traditional name: (2S)-2,6-diamino-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]hexan-1-one
• Synonyms: ((1S)-5-amino-1-{[4-(4-fluorophenyl)-1,4-diazepan-1-yl]carbonyl}pentyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.856471
• LogD (pH = 7.4): -2.8006415
• Log P: 0.870699
• Molar Refractivity: 91.0555 cm^3
• Polarizability: 34.914726 Å^3
• Polar Surface Area: 75.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.72
• LOG S: -2.17
• Polar Surface Area: 75.59 Å^2
• Rotatable Bonds: 6