(1R,5R)-3-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 773819
• Molecular Formular: C23H32N4O
• Molecular Mass: 380.52638
• Monoisotopic Mass: 380.25761166
• SMILES: N1(C(=O)c2cc(Cn3nc(cc3C)C)ccc2)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccc(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C23H32N4O/c1-4-10-25-13-20-8-9-22(25)16-26(14-20)23(28)21-7-5-6-19(12-21)15-27-18(3)11-17(2)24-27/h5-7,11-12,20,22H,4,8-10,13-16H2,1-3H3/t20-,22-/m1/s1
• InChIKey: JLECOHCVYOMACW-IFMALSPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-3-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-3-{3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-3-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.10526451
• LogD (pH = 7.4): 1.530193
• Log P: 3.051039
• Molar Refractivity: 125.3311 cm^3
• Polarizability: 43.33138 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.69
• LOG S: -4.27
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5