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

• ChemBase ID: 349891
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)c4cnccc4)C[C@@H](C2)CC3)cc(n[nH]1)C(C)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C20H25N5O2/c1-13(2)17-8-18(23-22-17)20(27)25-11-14-5-6-16(25)12-24(10-14)19(26)15-4-3-7-21-9-15/h3-4,7-9,13-14,16H,5-6,10-12H2,1-2H3,(H,22,23)/t14-,16+/m0/s1
• InChIKey: QOPUCDOCWURCTN-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.717482
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1458534
• LogD (pH = 7.4): 1.1488192
• Log P: 1.1509178
• Molar Refractivity: 102.9439 cm^3
• Polarizability: 38.410206 Å^3
• Polar Surface Area: 82.19 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: -0.68
• LOG S: -2.61
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 3