N-{3-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-oxopropyl}acetamide

• ChemBase ID: 852240
• Molecular Formular: C20H26FN3O2
• Molecular Mass: 359.4377432
• Monoisotopic Mass: 359.20090531
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)CCNC(=O)C
• Canonical SMILES: CC(=O)NCCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C20H26FN3O2/c1-13(25)22-9-6-18(26)24-12-17(14-2-4-16(21)5-3-14)20-19(24)15-7-10-23(20)11-8-15/h2-5,15,17,19-20H,6-12H2,1H3,(H,22,25)/t17-,19+,20+/m0/s1
• InChIKey: DVGONMQYBJQSJZ-DFQSSKMNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-oxopropyl}acetamide
• IUPAC Traditional name: N-{3-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-oxopropyl}acetamide
• Synonyms: N-{3-[(2R*,3R*,6R*)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]-3-oxopropyl}acetamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.693193
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9726477
• LogD (pH = 7.4): -0.19898984
• Log P: 0.62847364
• Molar Refractivity: 97.0269 cm^3
• Polarizability: 37.54381 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.34
• LOG S: -2.96
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4