(1S,5R)-6-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 678855
• Molecular Formular: C19H26N2O2
• Molecular Mass: 314.42194
• Monoisotopic Mass: 314.19942808
• SMILES: C1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)C)(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C
• InChI: InChI=1S/C19H26N2O2/c1-20-11-14-3-6-16(13-20)21(12-14)18(22)19(9-10-19)15-4-7-17(23-2)8-5-15/h4-5,7-8,14,16H,3,6,9-13H2,1-2H3/t14-,16+/m0/s1
• InChIKey: CIEKURJKLWEHAK-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.60803556
• LogD (pH = 7.4): 1.1609695
• Log P: 2.1462128
• Molar Refractivity: 90.5892 cm^3
• Polarizability: 35.489506 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.32
• LOG S: -3.47
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3