(1R,5S,8R)-8-methoxy-3-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-3-azabicyclo[3.2.1]octane

• ChemBase ID: 393858
• Molecular Formular: C19H27NO4
• Molecular Mass: 333.42198
• Monoisotopic Mass: 333.19400835
• SMILES: N1(Cc2c(cc3c(c2)OCCCO3)OC)C[C@H]2[C@H]([C@@H](C1)CC2)OC
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1cc2OCCCOc2cc1OC
• InChI: InChI=1S/C19H27NO4/c1-21-16-9-18-17(23-6-3-7-24-18)8-15(16)12-20-10-13-4-5-14(11-20)19(13)22-2/h8-9,13-14,19H,3-7,10-12H2,1-2H3/t13-,14+,19+
• InChIKey: YNDDUVYLAAEQJQ-BDQBCWGISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8R)-8-methoxy-3-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-3-azabicyclo[3.2.1]octane
• IUPAC Traditional name: (1R,5S,8R)-8-methoxy-3-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-3-azabicyclo[3.2.1]octane
• Synonyms: (8-syn)-8-methoxy-3-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-3-azabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.8609694
• LogD (pH = 7.4): 0.9131338
• Log P: 1.7861708
• Molar Refractivity: 92.3928 cm^3
• Polarizability: 36.3298 Å^3
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.27
• LOG S: -2.56
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 4