3-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-N-(propan-2-yl)propanamide

• ChemBase ID: 730898
• Molecular Formular: C21H30FN3O
• Molecular Mass: 359.4808032
• Monoisotopic Mass: 359.23729082
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)CCC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)CCN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F)C
• InChI: InChI=1S/C21H30FN3O/c1-14(2)23-19(26)9-12-25-13-18(15-3-5-17(22)6-4-15)21-20(25)16-7-10-24(21)11-8-16/h3-6,14,16,18,20-21H,7-13H2,1-2H3,(H,23,26)/t18-,20+,21+/m0/s1
• InChIKey: ZAVZKRXLAHHLLV-CEWLAPEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-N-(propan-2-yl)propanamide
• IUPAC Traditional name: 3-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-N-isopropylpropanamide
• Synonyms: 3-[(3R*,3aR*,7aR*)-3-(4-fluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-N-isopropylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.526061
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5720111
• LogD (pH = 7.4): -0.33984917
• Log P: 2.1749623
• Molar Refractivity: 101.9231 cm^3
• Polarizability: 39.597645 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.15
• LOG S: -3.66
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5