(1S,5R)-6-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 320977
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ncccc2)n(nc(c1)C(C)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)C(C)C
• InChI: InChI=1S/C22H31N5O/c1-4-27-21(11-20(24-27)16(2)3)22(28)26-13-17-8-9-19(26)15-25(12-17)14-18-7-5-6-10-23-18/h5-7,10-11,16-17,19H,4,8-9,12-15H2,1-3H3/t17-,19+/m0/s1
• InChIKey: STSLUBJCKUHSPS-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(2-ethyl-5-isopropylpyrazole-3-carbonyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7347288
• LogD (pH = 7.4): 2.174059
• Log P: 2.356278
• Molar Refractivity: 122.0572 cm^3
• Polarizability: 42.51663 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.76
• LOG S: -1.33
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5