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

• ChemBase ID: 790978
• Molecular Formular: C18H27ClN4O
• Molecular Mass: 350.88618
• Monoisotopic Mass: 350.18733918
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1nn(c(c1Cl)C)C)C
• InChI: InChI=1S/C18H27ClN4O/c1-12(2)7-8-22-9-14-5-6-15(22)11-23(10-14)18(24)17-16(19)13(3)21(4)20-17/h7,14-15H,5-6,8-11H2,1-4H3/t14-,15-/m1/s1
• InChIKey: LDLCXTKYVGKNAU-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.14205258
• LogD (pH = 7.4): 1.9117639
• Log P: 2.6670065
• Molar Refractivity: 110.4054 cm^3
• Polarizability: 37.349346 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.64
• LOG S: -4.01
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3