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

• ChemBase ID: 352895
• Molecular Formular: C20H25F2N3O2
• Molecular Mass: 377.4282064
• Monoisotopic Mass: 377.1914835
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)CCNC(=O)C
• Canonical SMILES: CC(=O)NCCC(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C20H25F2N3O2/c1-12(26)23-8-5-17(27)25-11-15(14-3-2-4-16(21)18(14)22)20-19(25)13-6-9-24(20)10-7-13/h2-4,13,15,19-20H,5-11H2,1H3,(H,23,26)/t15-,19-,20-/m1/s1
• InChIKey: PMPYLXZRBUNTTB-CDHQVMDDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7460375
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.88578695
• LogD (pH = 7.4): 0.57619756
• Log P: 0.77117556
• Molar Refractivity: 97.2433 cm^3
• Polarizability: 37.26595 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: 1.3
• LOG S: -3.06
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4