2-[(1-ethylpyrrolidin-2-yl)methyl]-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 837837
• Molecular Formular: C16H20N2O
• Molecular Mass: 256.3428
• Monoisotopic Mass: 256.15756327
• SMILES: n1(c(=O)c2c(cc1)cccc2)CC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1Cn1ccc2c(c1=O)cccc2
• InChI: InChI=1S/C16H20N2O/c1-2-17-10-5-7-14(17)12-18-11-9-13-6-3-4-8-15(13)16(18)19/h3-4,6,8-9,11,14H,2,5,7,10,12H2,1H3
• InChIKey: VKHFSDBZVAFXBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-ethylpyrrolidin-2-yl)methyl]-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 2-[(1-ethylpyrrolidin-2-yl)methyl]isoquinolin-1-one
• Synonyms: 2-[(1-ethylpyrrolidin-2-yl)methyl]isoquinolin-1(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.57022053
• LogD (pH = 7.4): 1.1593448
• Log P: 2.3889227
• Molar Refractivity: 78.3114 cm^3
• Polarizability: 29.641993 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: 2.52
• LOG S: -3.22
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 3