(1S,4S)-2-({3-methoxy-2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-2-azabicyclo[2.2.1]heptane

• ChemBase ID: 436559
• Molecular Formular: C20H30N2O3
• Molecular Mass: 346.4638
• Monoisotopic Mass: 346.22564283
• SMILES: N1(Cc2c(c(OC)ccc2)OCCN2CCOCC2)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: COc1cccc(c1OCCN1CCOCC1)CN1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C20H30N2O3/c1-23-19-4-2-3-17(15-22-14-16-5-6-18(22)13-16)20(19)25-12-9-21-7-10-24-11-8-21/h2-4,16,18H,5-15H2,1H3/t16-,18-/m0/s1
• InChIKey: JFMVBEVTXHIVFB-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-({3-methoxy-2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-2-azabicyclo[2.2.1]heptane
• IUPAC Traditional name: (1S,4S)-2-({3-methoxy-2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-2-azabicyclo[2.2.1]heptane
• Synonyms: (1S*,4S*)-2-[3-methoxy-2-(2-morpholin-4-ylethoxy)benzyl]-2-azabicyclo[2.2.1]heptane

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 0
• Log P: 2.7
• LOG S: -3.02
• Polar Surface Area: 34.17 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.4714946
• LogD (pH = 7.4): 1.0310187
• Log P: 2.2010174
• Molar Refractivity: 99.1729 cm^3
• Polarizability: 39.018387 Å^3
• Polar Surface Area: 34.17 Å^2
• Rotatable Bonds: 7