2-methyl-5-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,4-dihydropyridin-4-one

• ChemBase ID: 819005
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)CCCc2ccccc2)c(=O)cc([nH]c1)C
• Canonical SMILES: Cc1[nH]cc(c(=O)c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C23H29N3O2/c1-17-12-22(27)21(13-24-17)23(28)26-15-19-9-10-20(26)16-25(14-19)11-5-8-18-6-3-2-4-7-18/h2-4,6-7,12-13,19-20H,5,8-11,14-16H2,1H3,(H,24,27)/t19-,20+/m0/s1
• InChIKey: KKUZUEAKUSLDCB-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 2-methyl-5-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyridin-4-one
• Synonyms: 2-methyl-5-{[(1S*,5R*)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}pyridin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.122588
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.35221678
• LogD (pH = 7.4): 1.385737
• Log P: 2.5783856
• Molar Refractivity: 112.9655 cm^3
• Polarizability: 42.835503 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.9
• LOG S: -3.59
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 5