1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase ID: 316390
• Molecular Formular: C21H26FN5O
• Molecular Mass: 383.4624432
• Monoisotopic Mass: 383.2121387
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)CCCn1ncnc1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CCCn1cncn1
• InChI: InChI=1S/C21H26FN5O/c22-17-5-3-15(4-6-17)18-12-27(19(28)2-1-9-26-14-23-13-24-26)20-16-7-10-25(11-8-16)21(18)20/h3-6,13-14,16,18,20-21H,1-2,7-12H2/t18-,20+,21+/m0/s1
• InChIKey: STRFQMLFILEQLT-CEWLAPEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• Synonyms: (3R*,3aR*,7aR*)-3-(4-fluorophenyl)-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1630334
• LogD (pH = 7.4): 0.61086655
• Log P: 1.4383334
• Molar Refractivity: 116.5548 cm^3
• Polarizability: 40.012638 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.74
• LOG S: -3.48
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5