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

• ChemBase ID: 380074
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: N1(C(=O)c2cnc(cc2)N)[C@H]2CN(C(=O)c3ccncc3)C[C@@H](C1)CC2
• Canonical SMILES: Nc1ccc(cn1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1
• InChI: InChI=1S/C19H21N5O2/c20-17-4-2-15(9-22-17)19(26)24-11-13-1-3-16(24)12-23(10-13)18(25)14-5-7-21-8-6-14/h2,4-9,13,16H,1,3,10-12H2,(H2,20,22)/t13-,16+/m0/s1
• InChIKey: GUHJMWMMZMWXFQ-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.08738642
• LogD (pH = 7.4): 0.09673314
• Log P: 0.09969947
• Molar Refractivity: 98.4431 cm^3
• Polarizability: 36.39206 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.77
• LOG S: -2.42
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 2