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

• ChemBase ID: 651966
• Molecular Formular: C23H25ClN2O2
• Molecular Mass: 396.9098
• Monoisotopic Mass: 396.16045573
• SMILES: N1(C(=O)c2c(Cl)cccc2)[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)c1ccccc1Cl
• InChI: InChI=1S/C23H25ClN2O2/c1-28-17-8-6-15(7-9-17)19-14-26(23(27)18-4-2-3-5-20(18)24)21-16-10-12-25(13-11-16)22(19)21/h2-9,16,19,21-22H,10-14H2,1H3/t19-,21+,22+/m0/s1
• InChIKey: VSJHQFLSAMOSJO-KSEOMHKRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1412003
• LogD (pH = 7.4): 2.9099734
• Log P: 3.6545901
• Molar Refractivity: 111.2461 cm^3
• Polarizability: 43.064365 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.99
• LOG S: -5.5
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3