N-methyl-4-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridin-2-amine

• ChemBase ID: 488928
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: N1(C(=O)c2cc(ncc2)NC)[C@H]2CN(C(=O)c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: CNc1nccc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1
• InChI: InChI=1S/C19H22N6O2/c1-20-17-8-14(4-5-23-17)18(26)25-11-13-2-3-15(25)12-24(10-13)19(27)16-9-21-6-7-22-16/h4-9,13,15H,2-3,10-12H2,1H3,(H,20,23)/t13-,15+/m0/s1
• InChIKey: UHWILUDVJOQCTJ-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridin-2-amine
• IUPAC Traditional name: N-methyl-4-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridin-2-amine
• Synonyms: N-methyl-4-{[(1S*,5R*)-3-(2-pyrazinylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5178882
• LogD (pH = 7.4): -0.43164575
• Log P: -0.43041855
• Molar Refractivity: 101.4076 cm^3
• Polarizability: 37.367264 Å^3
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.88
• LOG S: -2.43
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 3