1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]hexane-1,5-dione

• ChemBase ID: 743117
• Molecular Formular: C22H30N2O3
• Molecular Mass: 370.4852
• Monoisotopic Mass: 370.22564283
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)CCCC(=O)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CCCC(=O)C
• InChI: InChI=1S/C22H30N2O3/c1-15(25)4-3-5-20(26)24-14-19(16-6-8-18(27-2)9-7-16)22-21(24)17-10-12-23(22)13-11-17/h6-9,17,19,21-22H,3-5,10-14H2,1-2H3/t19-,21+,22+/m0/s1
• InChIKey: GAAZUKYUQVQXCA-KSEOMHKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]hexane-1,5-dione
• IUPAC Traditional name: 1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]hexane-1,5-dione
• Synonyms: 6-[(3R*,3aR*,7aR*)-3-(4-methoxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-6-oxohexan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.429949
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.27463278
• LogD (pH = 7.4): 1.3936946
• Log P: 1.7954279
• Molar Refractivity: 104.8162 cm^3
• Polarizability: 41.088253 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.31
• LOG S: -3.87
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6