(1S,5R)-6-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 340258
• Molecular Formular: C18H21ClN6O2
• Molecular Mass: 388.85134
• Monoisotopic Mass: 388.14145162
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1[C@H]2CN(C(=O)c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1cnccn1)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1nn(c(c1Cl)C)C
• InChI: InChI=1S/C18H21ClN6O2/c1-11-15(19)16(22-23(11)2)18(27)25-9-12-3-4-13(25)10-24(8-12)17(26)14-7-20-5-6-21-14/h5-7,12-13H,3-4,8-10H2,1-2H3/t12-,13+/m0/s1
• InChIKey: ZLZQNADHVAPYPP-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-3-(2-pyrazinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.3373336
• LogD (pH = 7.4): 0.3373346
• Log P: 0.3373346
• Molar Refractivity: 111.5431 cm^3
• Polarizability: 37.613926 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.65
• LOG S: -2.79
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 2