(1R,5R)-3-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 851940
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CCC)cc1
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C22H30N4O/c1-4-11-24-13-18-5-8-21(24)15-25(14-18)22(27)19-6-9-20(10-7-19)26-17(3)12-16(2)23-26/h6-7,9-10,12,18,21H,4-5,8,11,13-15H2,1-3H3/t18-,21-/m1/s1
• InChIKey: LJXUOGPTCQJTPN-WIYYLYMNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-3-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-3-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-3-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.18503845
• LogD (pH = 7.4): 1.4376861
• Log P: 2.9845243
• Molar Refractivity: 110.1768 cm^3
• Polarizability: 42.25544 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.02
• LOG S: -4.45
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4