(1S,5R)-3-(1-ethyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 785544
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC=C(C)C
• InChI: InChI=1S/C21H29N3O3/c1-5-23-15(4)6-9-18(21(23)27)20(26)22-12-16-7-8-17(13-22)24(19(16)25)11-10-14(2)3/h6,9-10,16-17H,5,7-8,11-13H2,1-4H3/t16-,17+/m0/s1
• InChIKey: BCCXDIOFVGMUOB-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(1-ethyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(1-ethyl-6-methyl-2-oxopyridine-3-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[(1-ethyl-6-methyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.145986
• LogD (pH = 7.4): 1.145987
• Log P: 1.145987
• Molar Refractivity: 107.8625 cm^3
• Polarizability: 40.130047 Å^3
• Polar Surface Area: 60.93 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: 1.65
• LOG S: -3.32
• Polar Surface Area: 62.62 Å^2
• Rotatable Bonds: 4