2-methyl-5-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenol

• ChemBase ID: 508646
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: N1(C(=O)c2cc(c(cc2)C)O)[C@H]2CN(C(=O)c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1)c1ccc(c(c1)O)C
• InChI: InChI=1S/C20H22N4O3/c1-13-2-4-15(8-18(13)25)19(26)24-11-14-3-5-16(24)12-23(10-14)20(27)17-9-21-6-7-22-17/h2,4,6-9,14,16,25H,3,5,10-12H2,1H3/t14-,16+/m0/s1
• InChIKey: QEKPKVRCRUBDJA-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenol
• IUPAC Traditional name: 2-methyl-5-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenol
• Synonyms: 2-methyl-5-{[(1S*,5R*)-3-(2-pyrazinylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.196842
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9297871
• LogD (pH = 7.4): 0.92303795
• Log P: 0.9298743
• Molar Refractivity: 100.0793 cm^3
• Polarizability: 37.642517 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.21
• LOG S: -2.42
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 2