(1S,5R)-3-cyclobutanecarbonyl-6-(2,6-dimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 822512
• Molecular Formular: C21H28N2O4
• Molecular Mass: 372.45802
• Monoisotopic Mass: 372.20490739
• SMILES: C(=O)(N1[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2)c1c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1)OC
• InChI: InChI=1S/C21H28N2O4/c1-26-17-7-4-8-18(27-2)19(17)21(25)23-12-14-9-10-16(23)13-22(11-14)20(24)15-5-3-6-15/h4,7-8,14-16H,3,5-6,9-13H2,1-2H3/t14-,16+/m0/s1
• InChIKey: MSKSWBSXLYVIEO-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-cyclobutanecarbonyl-6-(2,6-dimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-cyclobutanecarbonyl-6-(2,6-dimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-(cyclobutylcarbonyl)-6-(2,6-dimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8243593
• LogD (pH = 7.4): 1.8243606
• Log P: 1.8243606
• Molar Refractivity: 101.9991 cm^3
• Polarizability: 39.34355 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.9
• LOG S: -3.54
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4