{2-oxo-2-[7-(pyrrolidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]ethyl}urea

• ChemBase ID: 650447
• Molecular Formular: C16H22N4O4S
• Molecular Mass: 366.43528
• Monoisotopic Mass: 366.1361762
• SMILES: S(=O)(=O)(N1CCCC1)c1cc2CN(C(=O)CNC(=O)N)CCc2cc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)S(=O)(=O)N1CCCC1)CNC(=O)N
• InChI: InChI=1S/C16H22N4O4S/c17-16(22)18-10-15(21)19-8-5-12-3-4-14(9-13(12)11-19)25(23,24)20-6-1-2-7-20/h3-4,9H,1-2,5-8,10-11H2,(H3,17,18,22)
• InChIKey: WJCKAEAGFBQFOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-oxo-2-[7-(pyrrolidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]ethyl}urea
• IUPAC Traditional name: 2-oxo-2-[7-(pyrrolidine-1-sulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethylurea
• Synonyms: N-{2-oxo-2-[7-(pyrrolidin-1-ylsulfonyl)-3,4-dihydroisoquinolin-2(1H)-yl]ethyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.011577
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.79822296
• LogD (pH = 7.4): -0.7982231
• Log P: -0.79822296
• Molar Refractivity: 93.154 cm^3
• Polarizability: 36.20038 Å^3
• Polar Surface Area: 112.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.06
• LOG S: -3.13
• Polar Surface Area: 112.81 Å^2
• Rotatable Bonds: 3