(2R,3R,6R)-3-(4-methoxyphenyl)-5-{pyrazolo[1,5-a]pyridine-3-carbonyl}-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 683882
• Molecular Formular: C24H26N4O2
• Molecular Mass: 402.48884
• Monoisotopic Mass: 402.20557609
• SMILES: N1(C(=O)c2c3n(nc2)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)c1cnn2c1cccc2
• InChI: InChI=1S/C24H26N4O2/c1-30-18-7-5-16(6-8-18)20-15-27(22-17-9-12-26(13-10-17)23(20)22)24(29)19-14-25-28-11-3-2-4-21(19)28/h2-8,11,14,17,20,22-23H,9-10,12-13,15H2,1H3/t20-,22+,23+/m0/s1
• InChIKey: CSBKFXDQAMXSOV-MDNUFGMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-(4-methoxyphenyl)-5-{pyrazolo[1,5-a]pyridine-3-carbonyl}-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-3-(4-methoxyphenyl)-5-{pyrazolo[1,5-a]pyridine-3-carbonyl}-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3R*,6R*)-3-(4-methoxyphenyl)-5-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.0794432E-4
• LogD (pH = 7.4): 1.7727828
• Log P: 2.5804825
• Molar Refractivity: 126.3612 cm^3
• Polarizability: 44.81543 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.34
• LOG S: -4.13
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 3