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

• ChemBase ID: 631911
• Molecular Formular: C25H30N2O2
• Molecular Mass: 390.5179
• Monoisotopic Mass: 390.23072821
• SMILES: C1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccccc2)(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C25H30N2O2/c1-29-23-11-8-21(9-12-23)25(13-14-25)24(28)27-17-20-7-10-22(27)18-26(16-20)15-19-5-3-2-4-6-19/h2-6,8-9,11-12,20,22H,7,10,13-18H2,1H3/t20-,22+/m0/s1
• InChIKey: GFVBXKLTAPORPF-RBBKRZOGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0305642
• LogD (pH = 7.4): 2.7884672
• Log P: 3.8706858
• Molar Refractivity: 115.2018 cm^3
• Polarizability: 45.097492 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: 3.81
• LOG S: -5.3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5