N-[2-methyl-1-(morpholin-4-yl)propan-2-yl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide

• ChemBase ID: 375092
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: c1(c(=O)c2c3n(c1)CCc3ccc2)C(=O)NC(CN1CCOCC1)(C)C
• Canonical SMILES: O=C(c1cn2CCc3c2c(c1=O)ccc3)NC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C20H25N3O3/c1-20(2,13-22-8-10-26-11-9-22)21-19(25)16-12-23-7-6-14-4-3-5-15(17(14)23)18(16)24/h3-5,12H,6-11,13H2,1-2H3,(H,21,25)
• InChIKey: BZIUYLWWCGUKPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.275963
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.61285883
• LogD (pH = 7.4): 1.3047321
• Log P: 1.3270231
• Molar Refractivity: 101.5069 cm^3
• Polarizability: 38.224102 Å^3
• Polar Surface Area: 61.88 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: 1.56
• LOG S: -3.13
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 4