2-(2H-1,3-benzodioxol-5-yl)-1-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase ID: 334760
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: N1(C(=O)Cc2cc3c(OCO3)cc2)[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H22N4O3/c25-19(9-14-3-5-17-18(8-14)27-13-26-17)24-11-15-2-4-16(24)12-23(10-15)20-21-6-1-7-22-20/h1,3,5-8,15-16H,2,4,9-13H2/t15-,16+/m0/s1
• InChIKey: RYTYKFPJNVYESW-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-1-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-1-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• Synonyms: (1S*,5R*)-6-(1,3-benzodioxol-5-ylacetyl)-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.9360844
• LogD (pH = 7.4): 1.9382114
• Log P: 1.9382387
• Molar Refractivity: 99.7284 cm^3
• Polarizability: 38.083374 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.75
• LOG S: -4.22
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 3