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

• ChemBase ID: 566466
• Molecular Formular: C23H30N2O3
• Molecular Mass: 382.4959
• Monoisotopic Mass: 382.22564283
• SMILES: C1(C(=O)N2[C@H]3CN(C(=O)C4CCC4)C[C@@H](C2)CC3)(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C23H30N2O3/c1-28-20-9-6-18(7-10-20)23(11-12-23)22(27)25-14-16-5-8-19(25)15-24(13-16)21(26)17-3-2-4-17/h6-7,9-10,16-17,19H,2-5,8,11-15H2,1H3/t16-,19+/m0/s1
• InChIKey: IDYQKZXBJCREPE-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-cyclobutanecarbonyl-6-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-cyclobutanecarbonyl-6-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-(cyclobutylcarbonyl)-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): 2.5974705
• LogD (pH = 7.4): 2.597472
• Log P: 2.597472
• Molar Refractivity: 106.8606 cm^3
• Polarizability: 41.812057 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.66
• LOG S: -4.26
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4