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

• ChemBase ID: 594623
• Molecular Formular: C25H27N3O2
• Molecular Mass: 401.50078
• Monoisotopic Mass: 401.21032712
• SMILES: N1(C(=O)c2[nH]c3c(c2)cccc3)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C25H27N3O2/c1-30-19-8-6-16(7-9-19)20-15-28(23-17-10-12-27(13-11-17)24(20)23)25(29)22-14-18-4-2-3-5-21(18)26-22/h2-9,14,17,20,23-24,26H,10-13,15H2,1H3/t20-,23+,24+/m0/s1
• InChIKey: XAKRDTHSXXCBTB-TUACAJSNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.320959
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.50026906
• LogD (pH = 7.4): 2.2727375
• Log P: 3.0693085
• Molar Refractivity: 117.4053 cm^3
• Polarizability: 46.419365 Å^3
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.44
• LOG S: -4.21
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 3