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

• ChemBase ID: 383945
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CC2CC2)c(=O)[nH]c(c(c1)C(=O)C)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CC1)CN(C2)C(=O)c1cc(C(=O)C)c([nH]c1=O)C
• InChI: InChI=1S/C20H25N3O4/c1-11-16(12(2)24)7-17(18(25)21-11)20(27)22-9-14-5-6-15(10-22)23(19(14)26)8-13-3-4-13/h7,13-15H,3-6,8-10H2,1-2H3,(H,21,25)/t14-,15+/m0/s1
• InChIKey: HTFOPWYCCOGLLJ-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(5-acetyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-6-(cyclopropylmethyl)-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-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[(5-acetyl-6-methyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-6-(cyclopropylmethyl)-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): -0.25049534
• LogD (pH = 7.4): -0.2511114
• Log P: -0.25048637
• Molar Refractivity: 100.5913 cm^3
• Polarizability: 37.922066 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: -0.73
• LOG S: -2.6
• Polar Surface Area: 90.55 Å^2
• Rotatable Bonds: 4