(1R,5S,8R)-8-methoxy-3-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-azabicyclo[3.2.1]octane

• ChemBase ID: 381868
• Molecular Formular: C18H25NO4
• Molecular Mass: 319.3954
• Monoisotopic Mass: 319.17835829
• SMILES: N1(Cc2c(cc3c(c2)OCCO3)OC)C[C@H]2[C@H]([C@@H](C1)CC2)OC
• Canonical SMILES: COc1cc2OCCOc2cc1CN1C[C@@H]2CC[C@H](C1)[C@@H]2OC
• InChI: InChI=1S/C18H25NO4/c1-20-15-8-17-16(22-5-6-23-17)7-14(15)11-19-9-12-3-4-13(10-19)18(12)21-2/h7-8,12-13,18H,3-6,9-11H2,1-2H3/t12-,13+,18+
• InChIKey: BZCNCBQTGZFDPR-MCBXIFIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8R)-8-methoxy-3-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-azabicyclo[3.2.1]octane
• IUPAC Traditional name: (1R,5S,8R)-8-methoxy-3-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-azabicyclo[3.2.1]octane
• Synonyms: (8-syn)-8-methoxy-3-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-azabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.9184762
• LogD (pH = 7.4): 0.8556415
• Log P: 1.7262112
• Molar Refractivity: 87.5274 cm^3
• Polarizability: 34.49073 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: 1.87
• LOG S: -2.12
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 4