(1R,5S,8R)-N,N-dimethyl-3-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}-3-azabicyclo[3.2.1]octan-8-amine

• ChemBase ID: 658082
• Molecular Formular: C22H29N3O
• Molecular Mass: 351.48516
• Monoisotopic Mass: 351.23106256
• SMILES: N1(C[C@H]2[C@H]([C@@H](C1)CC2)N(C)C)Cc1cc(OCc2ncccc2)ccc1
• Canonical SMILES: CN([C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1cccc(c1)OCc1ccccn1)C
• InChI: InChI=1S/C22H29N3O/c1-24(2)22-18-9-10-19(22)15-25(14-18)13-17-6-5-8-21(12-17)26-16-20-7-3-4-11-23-20/h3-8,11-12,18-19,22H,9-10,13-16H2,1-2H3/t18-,19+,22+
• InChIKey: PYUXCXHLTDRNEB-NGRWLJPCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8R)-N,N-dimethyl-3-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}-3-azabicyclo[3.2.1]octan-8-amine
• IUPAC Traditional name: (1R,5S,8R)-N,N-dimethyl-3-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}-3-azabicyclo[3.2.1]octan-8-amine
• Synonyms: (8-syn)-N,N-dimethyl-3-[3-(pyridin-2-ylmethoxy)benzyl]-3-azabicyclo[3.2.1]octan-8-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.6381314
• LogD (pH = 7.4): -0.09722725
• Log P: 2.8669713
• Molar Refractivity: 105.4791 cm^3
• Polarizability: 41.57709 Å^3
• Polar Surface Area: 28.6 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: 2.58
• LOG S: -1.66
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 6