(1S,5R)-6-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 674607
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: c1(C(=O)N2[C@H]3CN(c4ncccn4)C[C@@H](C2)CC3)cc(n[nH]1)C1CC1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C18H22N6O/c25-17(16-8-15(21-22-16)13-3-4-13)24-10-12-2-5-14(24)11-23(9-12)18-19-6-1-7-20-18/h1,6-8,12-14H,2-5,9-11H2,(H,21,22)/t12-,14+/m0/s1
• InChIKey: JSLYHDHQYBNXGN-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.682174
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4679203
• LogD (pH = 7.4): 1.4679565
• Log P: 1.4701914
• Molar Refractivity: 95.4657 cm^3
• Polarizability: 35.099216 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.83
• LOG S: -2.38
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 3