1-{2-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-1,4-dihydropyridin-4-one

• ChemBase ID: 569228
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: N1(C(=O)Cn2ccc(=O)cc2)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=c1ccn(cc1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C18H25N3O2/c22-17-5-7-19(8-6-17)13-18(23)21-11-15-3-4-16(12-21)20(10-15)9-14-1-2-14/h5-8,14-16H,1-4,9-13H2/t15-,16-/m1/s1
• InChIKey: KHCIZQMUOGZILK-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 1-{2-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}pyridin-4-one
• Synonyms: 1-{2-[(1R*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethyl}-4(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.410717
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.9124299
• LogD (pH = 7.4): -0.16332954
• Log P: 0.97297543
• Molar Refractivity: 90.4248 cm^3
• Polarizability: 34.4304 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.01
• LOG S: -2.36
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 4