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

• ChemBase ID: 820085
• Molecular Formular: C25H30N2O2
• Molecular Mass: 390.5179
• Monoisotopic Mass: 390.23072821
• SMILES: N1(C(=O)c2c(CC)cccc2)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1
• Canonical SMILES: CCc1ccccc1C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C25H30N2O2/c1-3-17-6-4-5-7-21(17)25(28)27-16-22(18-8-10-20(29-2)11-9-18)24-23(27)19-12-14-26(24)15-13-19/h4-11,19,22-24H,3,12-16H2,1-2H3/t22-,23+,24+/m0/s1
• InChIKey: XZCTVMLGGMWTMC-RBZQAINGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-5-(2-ethylbenzoyl)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-5-(2-ethylbenzoyl)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-1-(2-ethylbenzoyl)-3-(4-methoxyphenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4112629
• LogD (pH = 7.4): 3.184816
• Log P: 4.0085354
• Molar Refractivity: 116.0835 cm^3
• Polarizability: 44.800625 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.87
• LOG S: -5.35
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4