1-{2-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl}azepan-2-one

• ChemBase ID: 617250
• Molecular Formular: C23H30FN3O2
• Molecular Mass: 399.5016032
• Monoisotopic Mass: 399.23220544
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)CN1C(=O)CCCCC1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CN1CCCCCC1=O
• InChI: InChI=1S/C23H30FN3O2/c24-18-7-5-16(6-8-18)19-14-27(22-17-9-12-25(13-10-17)23(19)22)21(29)15-26-11-3-1-2-4-20(26)28/h5-8,17,19,22-23H,1-4,9-15H2/t19-,22+,23+/m0/s1
• InChIKey: LPPZLZWNYZCVOT-WWPVKYPJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-oxoethyl}azepan-2-one
• IUPAC Traditional name: 1-{2-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-oxoethyl}azepan-2-one
• Synonyms: 1-{2-[(2R*,3R*,6R*)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]-2-oxoethyl}azepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.419968
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.84602684
• LogD (pH = 7.4): 0.9268187
• Log P: 1.7312772
• Molar Refractivity: 109.3215 cm^3
• Polarizability: 42.33141 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.95
• LOG S: -4.63
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 3