(1S,5R)-6-(cyclopropylmethyl)-3-[(3-ethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 543635
• Molecular Formular: C20H30N2O
• Molecular Mass: 314.465
• Monoisotopic Mass: 314.23581359
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cc(OCC)ccc1)CC1CC1
• Canonical SMILES: CCOc1cccc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C20H30N2O/c1-2-23-20-5-3-4-17(10-20)11-21-12-18-8-9-19(15-21)22(14-18)13-16-6-7-16/h3-5,10,16,18-19H,2,6-9,11-15H2,1H3/t18-,19+/m0/s1
• InChIKey: CXRFBMFKHIKSHA-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(cyclopropylmethyl)-3-[(3-ethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(cyclopropylmethyl)-3-[(3-ethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(cyclopropylmethyl)-3-(3-ethoxybenzyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.36669597
• LogD (pH = 7.4): 1.7387549
• Log P: 3.3115623
• Molar Refractivity: 95.626 cm^3
• Polarizability: 37.679333 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.43
• LOG S: -3.42
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 6