(2R,3R,6R)-3-(2-methoxyphenyl)-5-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 577909
• Molecular Formular: C21H30N6O
• Molecular Mass: 382.5025
• Monoisotopic Mass: 382.24810961
• SMILES: [C@@H]1([C@@H]2[C@H](N(C1)CCCn1nnnc1C)C1CCN2CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)CCCn1nnnc1C
• InChI: InChI=1S/C21H30N6O/c1-15-22-23-24-27(15)11-5-10-26-14-18(17-6-3-4-7-19(17)28-2)21-20(26)16-8-12-25(21)13-9-16/h3-4,6-7,16,18,20-21H,5,8-14H2,1-2H3/t18-,20+,21+/m0/s1
• InChIKey: XLYLCYGROCANFV-CEWLAPEOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 1.3336878
• Molar Refractivity: 122.3713 cm^3
• Polarizability: 42.073956 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.3442683
• LogD (pH = 7.4): -1.0642606

供应商提供(Chembridge)

• Log P: 1.54
• LOG S: -2.3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 0