2-[(1S,5R)-3-(1,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

• ChemBase ID: 688625
• Molecular Formular: C19H26N4O4
• Molecular Mass: 374.43414
• Monoisotopic Mass: 374.19540533
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)N1C[C@H]2C(=O)N(CC(=O)N(C)C)[C@@H](C1)CC2
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc(n(c1=O)C)C)C
• InChI: InChI=1S/C19H26N4O4/c1-12-5-8-15(18(26)21(12)4)19(27)22-9-13-6-7-14(10-22)23(17(13)25)11-16(24)20(2)3/h5,8,13-14H,6-7,9-11H2,1-4H3/t13-,14+/m0/s1
• InChIKey: QMTFDLCVCRHBRC-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,5R)-3-(1,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC Traditional name: 2-[(1S,5R)-3-(1,6-dimethyl-2-oxopyridine-3-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• Synonyms: 2-{(1S*,5R*)-3-[(1,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl}-N,N-dimethylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.532808
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.453675
• LogD (pH = 7.4): -1.4536742
• Log P: -1.4536742
• Molar Refractivity: 101.6959 cm^3
• Polarizability: 37.959927 Å^3
• Polar Surface Area: 81.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -1.47
• LOG S: -1.99
• Polar Surface Area: 82.93 Å^2
• Rotatable Bonds: 3