1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(2,4-dimethoxyphenyl)ethan-1-one

• ChemBase ID: 383303
• Molecular Formular: C22H32N2O3
• Molecular Mass: 372.50108
• Monoisotopic Mass: 372.24129289
• SMILES: N1(C(=O)Cc2c(cc(cc2)OC)OC)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: COc1ccc(c(c1)OC)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C22H32N2O3/c1-26-20-9-7-18(21(11-20)27-2)10-22(25)24-14-17-6-8-19(15-24)23(13-17)12-16-4-3-5-16/h7,9,11,16-17,19H,3-6,8,10,12-15H2,1-2H3/t17-,19-/m1/s1
• InChIKey: PKTWFZVMHXWLPQ-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(2,4-dimethoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(2,4-dimethoxyphenyl)ethanone
• Synonyms: (1R*,5R*)-6-(cyclobutylmethyl)-3-[(2,4-dimethoxyphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7911565
• LogD (pH = 7.4): 0.53829587
• Log P: 2.5784128
• Molar Refractivity: 106.3221 cm^3
• Polarizability: 41.69064 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.31
• LOG S: -4.74
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6