(1S,5R)-3-(5-acetyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 426277
• Molecular Formular: C21H27N3O4
• Molecular Mass: 385.45678
• Monoisotopic Mass: 385.20015636
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CC2CCC2)c(=O)[nH]c(c(c1)C(=O)C)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CCC1)CN(C2)C(=O)c1cc(C(=O)C)c([nH]c1=O)C
• InChI: InChI=1S/C21H27N3O4/c1-12-17(13(2)25)8-18(19(26)22-12)21(28)23-10-15-6-7-16(11-23)24(20(15)27)9-14-4-3-5-14/h8,14-16H,3-7,9-11H2,1-2H3,(H,22,26)/t15-,16+/m0/s1
• InChIKey: NARQPWSAADZYHD-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(5-acetyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(5-acetyl-6-methyl-2-oxo-1H-pyridine-3-carbonyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[(5-acetyl-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.188924
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.19407333
• LogD (pH = 7.4): 0.19345728
• Log P: 0.1940823
• Molar Refractivity: 105.1923 cm^3
• Polarizability: 39.754982 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.17
• LOG S: -3.17
• Polar Surface Area: 90.55 Å^2
• Rotatable Bonds: 4