5-acetyl-6-methyl-3-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 580295
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CC=C(C)C)c(=O)[nH]c(c(c1)C(=O)C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cc(C(=O)C)c([nH]c1=O)C)C
• InChI: InChI=1S/C21H29N3O3/c1-13(2)7-8-23-10-16-5-6-17(23)12-24(11-16)21(27)19-9-18(15(4)25)14(3)22-20(19)26/h7,9,16-17H,5-6,8,10-12H2,1-4H3,(H,22,26)/t16-,17-/m1/s1
• InChIKey: QYQWZSOXAVZDJU-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.18
• LOG S: -2.92
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1

JChem

• Molar Refractivity: 108.0943 cm^3
• Polarizability: 40.5162 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.190723
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2915884
• LogD (pH = 7.4): 0.4396209
• Log P: 0.98971844