(1R,5R)-6-(2-methoxyethyl)-3-[1-(4-methylphenyl)cyclopropanecarbonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 560208
• Molecular Formular: C21H30N2O2
• Molecular Mass: 342.4751
• Monoisotopic Mass: 342.23072821
• SMILES: C1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CCOC)(CC1)c1ccc(cc1)C
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1(CC1)c1ccc(cc1)C
• InChI: InChI=1S/C21H30N2O2/c1-16-3-6-18(7-4-16)21(9-10-21)20(24)23-14-17-5-8-19(15-23)22(13-17)11-12-25-2/h3-4,6-7,17,19H,5,8-15H2,1-2H3/t17-,19-/m1/s1
• InChIKey: AFWRZACOLJLROQ-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-(2-methoxyethyl)-3-[1-(4-methylphenyl)cyclopropanecarbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-(2-methoxyethyl)-3-[1-(4-methylphenyl)cyclopropanecarbonyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-(2-methoxyethyl)-3-{[1-(4-methylphenyl)cyclopropyl]carbonyl}-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.086616695
• LogD (pH = 7.4): 1.8599784
• Log P: 2.77033
• Molar Refractivity: 100.2107 cm^3
• Polarizability: 39.114502 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.61
• LOG S: -3.93
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5