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

• ChemBase ID: 401432
• Molecular Formular: C25H27N3O
• Molecular Mass: 385.50138
• Monoisotopic Mass: 385.2154125
• SMILES: N1(C(=O)c2[nH]c3c(c2)cccc3)[C@H]2[C@@H]([C@H](C1)c1ccc(cc1)C)N1CCC2CC1
• Canonical SMILES: Cc1ccc(cc1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C25H27N3O/c1-16-6-8-17(9-7-16)20-15-28(23-18-10-12-27(13-11-18)24(20)23)25(29)22-14-19-4-2-3-5-21(19)26-22/h2-9,14,18,20,23-24,26H,10-13,15H2,1H3/t20-,23-,24-/m1/s1
• InChIKey: MPGNYPLUSRRPBQ-AGILITTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-5-(1H-indole-2-carbonyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-5-(1H-indole-2-carbonyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-5-(1H-indol-2-ylcarbonyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.320973
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0157672
• LogD (pH = 7.4): 2.7870843
• Log P: 3.740401
• Molar Refractivity: 115.9833 cm^3
• Polarizability: 45.69524 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: 2.98
• LOG S: -4.55
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 2