(1S,5R)-6-(2-methoxyethyl)-3-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 421986
• Molecular Formular: C20H30N2O2
• Molecular Mass: 330.4644
• Monoisotopic Mass: 330.23072821
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C/C=C/c1ccc(cc1)OC)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C/C=C/c1ccc(cc1)OC
• InChI: InChI=1S/C20H30N2O2/c1-23-13-12-22-15-18-5-8-19(22)16-21(14-18)11-3-4-17-6-9-20(24-2)10-7-17/h3-4,6-7,9-10,18-19H,5,8,11-16H2,1-2H3/b4-3+/t18-,19+/m0/s1
• InChIKey: CYWGGUXCIUANKR-CZHQAMEJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(2-methoxyethyl)-3-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(2-methoxyethyl)-3-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(2-methoxyethyl)-3-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 2.48
• LOG S: -2.72
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4

JChem

• LogD (pH = 5.5): -0.87178105
• LogD (pH = 7.4): 0.63053805
• Log P: 2.7371173
• Molar Refractivity: 100.2975 cm^3
• Polarizability: 38.923176 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0