1-(4-fluorophenyl)-4-[(1R,2R)-2-phenylcyclopropanecarbonyl]-1,4-diazepane

• ChemBase ID: 322206
• Molecular Formular: C21H23FN2O
• Molecular Mass: 338.4185232
• Monoisotopic Mass: 338.17944159
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)C(=O)N1CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)C(=O)[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C21H23FN2O/c22-17-7-9-18(10-8-17)23-11-4-12-24(14-13-23)21(25)20-15-19(20)16-5-2-1-3-6-16/h1-3,5-10,19-20H,4,11-15H2/t19-,20+/m0/s1
• InChIKey: FVCHUCUOZWABBH-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-4-[(1R,2R)-2-phenylcyclopropanecarbonyl]-1,4-diazepane
• IUPAC Traditional name: 1-(4-fluorophenyl)-4-[(1R,2R)-2-phenylcyclopropanecarbonyl]-1,4-diazepane
• Synonyms: 1-(4-fluorophenyl)-4-{[(1R*,2R*)-2-phenylcyclopropyl]carbonyl}-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5348449
• LogD (pH = 7.4): 3.5582774
• Log P: 3.5585845
• Molar Refractivity: 97.9325 cm^3
• Polarizability: 37.03522 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 3.34
• LOG S: -4.52
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3