3-(4-chloro-1H-pyrazol-1-yl)-1-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase ID: 432612
• Molecular Formular: C17H21ClN6O
• Molecular Mass: 360.84124
• Monoisotopic Mass: 360.146537
• SMILES: N1(C(=O)CCn2ncc(c2)Cl)[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: Clc1cnn(c1)CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1
• InChI: InChI=1S/C17H21ClN6O/c18-14-7-21-23(11-14)6-3-17(25)24-10-13-1-2-15(24)12-22(9-13)16-8-19-4-5-20-16/h4-5,7-8,11,13,15H,1-3,6,9-10,12H2/t13-,15+/m0/s1
• InChIKey: WVVXJDHPPMEGML-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloro-1H-pyrazol-1-yl)-1-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC Traditional name: 3-(4-chloropyrazol-1-yl)-1-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• Synonyms: (1S*,5R*)-6-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-3-(2-pyrazinyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8278706
• LogD (pH = 7.4): 0.82799315
• Log P: 0.8279947
• Molar Refractivity: 106.5355 cm^3
• Polarizability: 36.200115 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.51
• LOG S: -3.12
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4