9-oxo-N-[(3S)-2-oxoazepan-3-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide

• ChemBase ID: 863218
• Molecular Formular: C18H19N3O3
• Molecular Mass: 325.36176
• Monoisotopic Mass: 325.14264148
• SMILES: c1(c(=O)c2c3n(c1)CCc3ccc2)C(=O)N[C@@H]1C(=O)NCCCC1
• Canonical SMILES: O=C1NCCCC[C@@H]1NC(=O)c1cn2CCc3c2c(c1=O)ccc3
• InChI: InChI=1S/C18H19N3O3/c22-16-12-5-3-4-11-7-9-21(15(11)12)10-13(16)17(23)20-14-6-1-2-8-19-18(14)24/h3-5,10,14H,1-2,6-9H2,(H,19,24)(H,20,23)/t14-/m0/s1
• InChIKey: CEQAXLDVIPLAJD-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-oxo-N-[(3S)-2-oxoazepan-3-yl]-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• IUPAC Traditional name: 9-oxo-N-[(3S)-2-oxoazepan-3-yl]-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• Synonyms: 6-oxo-N-[(3S)-2-oxoazepan-3-yl]-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinoline-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.24472
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7867664
• LogD (pH = 7.4): 0.78676105
• Log P: 0.7867666
• Molar Refractivity: 90.0471 cm^3
• Polarizability: 33.552036 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.68
• LOG S: -2.15
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 2