2-[(1-ethylpyrrolidin-2-yl)methyl]-2-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-one

• ChemBase ID: 673148
• Molecular Formular: C18H20N2O
• Molecular Mass: 280.3642
• Monoisotopic Mass: 280.15756327
• SMILES: n1(c(=O)c2c3c1cccc3ccc2)CC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1Cn1c(=O)c2c3c1cccc3ccc2
• InChI: InChI=1S/C18H20N2O/c1-2-19-11-5-8-14(19)12-20-16-10-4-7-13-6-3-9-15(17(13)16)18(20)21/h3-4,6-7,9-10,14H,2,5,8,11-12H2,1H3
• InChIKey: QCDGRCDDKAHUMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-ethylpyrrolidin-2-yl)methyl]-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-3-one
• IUPAC Traditional name: 2-[(1-ethylpyrrolidin-2-yl)methyl]-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-3-one
• Synonyms: 1-[(1-ethylpyrrolidin-2-yl)methyl]benzo[cd]indol-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.19983357
• LogD (pH = 7.4): 1.5206615
• Log P: 2.7864447
• Molar Refractivity: 85.0785 cm^3
• Polarizability: 33.869064 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.67
• LOG S: -3.52
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3