1-{2-[(1R,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}pyrrolidin-2-one

• ChemBase ID: 621514
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(C[C@H](C1)CC2)CCN1C(=O)CCC1
• Canonical SMILES: O=C(c1ccccn1)N1C[C@@H]2CC[C@H](C1)N(C2)CCN1CCCC1=O
• InChI: InChI=1S/C19H26N4O2/c24-18-5-3-9-21(18)10-11-22-12-15-6-7-16(22)14-23(13-15)19(25)17-4-1-2-8-20-17/h1-2,4,8,15-16H,3,5-7,9-14H2/t15-,16-/m1/s1
• InChIKey: IIHMLHLPVDSPOH-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(1R,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{2-[(1R,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}pyrrolidin-2-one
• Synonyms: 1-{2-[(1R*,5R*)-3-(2-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.8383789
• LogD (pH = 7.4): -0.13719548
• Log P: 0.3291637
• Molar Refractivity: 95.458 cm^3
• Polarizability: 36.76711 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.04
• LOG S: -2.97
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 4