(1S,6R)-3-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane

• ChemBase ID: 535821
• Molecular Formular: C18H26N2O3
• Molecular Mass: 318.41064
• Monoisotopic Mass: 318.1943427
• SMILES: c1(c(cc2c(c1)OCCCO2)OC)CN1C[C@H]2N[C@@H](CC1)CC2
• Canonical SMILES: COc1cc2OCCCOc2cc1CN1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C18H26N2O3/c1-21-16-10-18-17(22-7-2-8-23-18)9-13(16)11-20-6-5-14-3-4-15(12-20)19-14/h9-10,14-15,19H,2-8,11-12H2,1H3/t14-,15+/m1/s1
• InChIKey: REQKBYUXOASQFI-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-3-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane
• IUPAC Traditional name: (1S,6R)-3-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane
• Synonyms: (1S*,6R*)-3-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0513747
• LogD (pH = 7.4): -1.706339
• Log P: 1.3794266
• Molar Refractivity: 89.3889 cm^3
• Polarizability: 35.317997 Å^3
• Polar Surface Area: 42.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.01
• LOG S: -2.23
• Polar Surface Area: 42.96 Å^2
• Rotatable Bonds: 3