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

• ChemBase ID: 835312
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: C(=O)(C(=O)N1[C@H]2CN(C(=O)c3ccncc3)C[C@@H](C1)CC2)c1n(ccc1)C
• Canonical SMILES: O=C(c1ccncc1)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)C(=O)c1cccn1C
• InChI: InChI=1S/C20H22N4O3/c1-22-10-2-3-17(22)18(25)20(27)24-12-14-4-5-16(24)13-23(11-14)19(26)15-6-8-21-9-7-15/h2-3,6-10,14,16H,4-5,11-13H2,1H3/t14-,16+/m0/s1
• InChIKey: HODUYDWRGUWVFV-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methyl-1H-pyrrol-2-yl)-2-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethane-1,2-dione
• IUPAC Traditional name: 1-(1-methylpyrrol-2-yl)-2-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethane-1,2-dione
• Synonyms: 2-[(1S*,5R*)-3-isonicotinoyl-3,6-diazabicyclo[3.2.2]non-6-yl]-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethanone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.63221055
• LogD (pH = 7.4): 0.63502437
• Log P: 0.63506037
• Molar Refractivity: 100.0606 cm^3
• Polarizability: 37.738773 Å^3
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -1.46
• LOG S: -1.94
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 3