(1R,5R)-6-(2-methoxyethyl)-3-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 454086
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: N1(C(=O)c2cc(Cn3nccc3)ccc2)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C21H28N4O2/c1-27-11-10-23-13-18-6-7-20(23)16-24(14-18)21(26)19-5-2-4-17(12-19)15-25-9-3-8-22-25/h2-5,8-9,12,18,20H,6-7,10-11,13-16H2,1H3/t18-,20-/m1/s1
• InChIKey: YICVEDJMGJLKFQ-UYAOXDASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-(2-methoxyethyl)-3-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-(2-methoxyethyl)-3-[3-(pyrazol-1-ylmethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-(2-methoxyethyl)-3-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8879436
• LogD (pH = 7.4): 0.885607
• Log P: 1.7938017
• Molar Refractivity: 117.3608 cm^3
• Polarizability: 40.497585 Å^3
• Polar Surface Area: 50.6 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: 0.45
• LOG S: -2.27
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6