3-[2-(methylsulfanyl)phenyl]-1-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-1-(pyridin-3-ylmethyl)urea

• ChemBase ID: 550486
• Molecular Formular: C19H22N4O2S
• Molecular Mass: 370.46858
• Monoisotopic Mass: 370.14634696
• SMILES: C(=O)(N(Cc1cnccc1)C[C@H]1NC(=O)CC1)Nc1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1NC(=O)N(Cc1cccnc1)C[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C19H22N4O2S/c1-26-17-7-3-2-6-16(17)22-19(25)23(12-14-5-4-10-20-11-14)13-15-8-9-18(24)21-15/h2-7,10-11,15H,8-9,12-13H2,1H3,(H,21,24)(H,22,25)/t15-/m0/s1
• InChIKey: XNLMBKMJURRGBS-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(methylsulfanyl)phenyl]-1-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-1-(pyridin-3-ylmethyl)urea
• IUPAC Traditional name: 3-[2-(methylsulfanyl)phenyl]-1-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-1-(pyridin-3-ylmethyl)urea
• Synonyms: N'-[2-(methylthio)phenyl]-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.415314
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6961848
• LogD (pH = 7.4): 1.7674005
• Log P: 1.7684134
• Molar Refractivity: 104.5648 cm^3
• Polarizability: 39.614742 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.22
• LOG S: -1.72
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6