(2R,3R,6R)-5-(1H-indole-7-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 691645
• Molecular Formular: C24H25N3O
• Molecular Mass: 371.4748
• Monoisotopic Mass: 371.19976244
• SMILES: N1(C(=O)c2c3[nH]ccc3ccc2)[C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: O=C(c1cccc2c1[nH]cc2)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C24H25N3O/c28-24(19-8-4-7-17-9-12-25-21(17)19)27-15-20(16-5-2-1-3-6-16)23-22(27)18-10-13-26(23)14-11-18/h1-9,12,18,20,22-23,25H,10-11,13-15H2/t20-,22+,23+/m0/s1
• InChIKey: KPWKSGPCYCIXDI-MDNUFGMLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.855441
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5044478
• LogD (pH = 7.4): 2.2680552
• Log P: 3.3069787
• Molar Refractivity: 111.0646 cm^3
• Polarizability: 43.92589 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: 2.89
• LOG S: -4.38
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 2