10-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one

• ChemBase ID: 515077
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: c1(C(=O)N2C(c3n(ccc3)CC2)CC)c(=O)c2c3n(c1)CCc3ccc2
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1cn2CCc3c2c(c1=O)ccc3
• InChI: InChI=1S/C21H21N3O2/c1-2-17-18-7-4-9-22(18)11-12-24(17)21(26)16-13-23-10-8-14-5-3-6-15(19(14)23)20(16)25/h3-7,9,13,17H,2,8,10-12H2,1H3
• InChIKey: SWPWEISLBAMNDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraen-9-one
• IUPAC Traditional name: 10-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraen-9-one
• Synonyms: 5-[(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)carbonyl]-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinolin-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.76901
• LogD (pH = 7.4): 2.7690103
• Log P: 2.7690103
• Molar Refractivity: 101.3724 cm^3
• Polarizability: 37.771263 Å^3
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.9
• LOG S: -4.21
• Polar Surface Area: 47.24 Å^2
• Rotatable Bonds: 2