(2R,3R,6R)-3-(4-fluorophenyl)-5-(1H-indole-2-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 500666
• Molecular Formular: C24H24FN3O
• Molecular Mass: 389.4652632
• Monoisotopic Mass: 389.19034062
• SMILES: N1(C(=O)c2[nH]c3c(c2)cccc3)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C24H24FN3O/c25-18-7-5-15(6-8-18)19-14-28(22-16-9-11-27(12-10-16)23(19)22)24(29)21-13-17-3-1-2-4-20(17)26-21/h1-8,13,16,19,22-23,26H,9-12,14H2/t19-,22+,23+/m0/s1
• InChIKey: ASIAQOIZVHIRIH-WWPVKYPJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-(4-fluorophenyl)-5-(1H-indole-2-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-3-(4-fluorophenyl)-5-(1H-indole-2-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-3-(4-fluorophenyl)-1-(1H-indol-2-ylcarbonyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.320952
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.90887
• LogD (pH = 7.4): 2.6722765
• Log P: 3.3696816
• Molar Refractivity: 111.1585 cm^3
• Polarizability: 43.53008 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.57
• LOG S: -4.23
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 2