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

• ChemBase ID: 331041
• Molecular Formular: C24H28N2O2
• Molecular Mass: 376.49132
• Monoisotopic Mass: 376.21507815
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(OC)cccc1)N1CCC2CC1)C(=O)c1cc(ccc1)C
• Canonical SMILES: COc1ccccc1[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cccc(c1)C
• InChI: InChI=1S/C24H28N2O2/c1-16-6-5-7-18(14-16)24(27)26-15-20(19-8-3-4-9-21(19)28-2)23-22(26)17-10-12-25(23)13-11-17/h3-9,14,17,20,22-23H,10-13,15H2,1-2H3/t20-,22+,23+/m0/s1
• InChIKey: ZBHYEGLMGYQEQD-MDNUFGMLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1601748
• LogD (pH = 7.4): 2.9157634
• Log P: 3.5639668
• Molar Refractivity: 111.4825 cm^3
• Polarizability: 42.95654 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: 3.34
• LOG S: -4.8
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3