1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(pyrrolidin-1-yl)ethane-1,2-dione

• ChemBase ID: 833366
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: N1(C(=O)C(=O)N2CCCC2)[C@H]2CN(C(=O)c3ccncc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1ccncc1)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)C(=O)N1CCCC1
• InChI: InChI=1S/C19H24N4O3/c24-17(15-5-7-20-8-6-15)22-11-14-3-4-16(13-22)23(12-14)19(26)18(25)21-9-1-2-10-21/h5-8,14,16H,1-4,9-13H2/t14-,16+/m0/s1
• InChIKey: ZIKCRZFWTPAEFB-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(pyrrolidin-1-yl)ethane-1,2-dione
• IUPAC Traditional name: 1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(pyrrolidin-1-yl)ethane-1,2-dione
• Synonyms: (1S*,5R*)-3-isonicotinoyl-6-[oxo(1-pyrrolidinyl)acetyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.29938284
• LogD (pH = 7.4): -0.29656902
• Log P: -0.296533
• Molar Refractivity: 95.8671 cm^3
• Polarizability: 36.483948 Å^3
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -1.85
• LOG S: -1.53
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 2