4-benzyl-1-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}pyrrolidin-2-one

• ChemBase ID: 555435
• Molecular Formular: C17H21N3OS
• Molecular Mass: 315.43314
• Monoisotopic Mass: 315.14053331
• SMILES: c1(c(nns1)C(C)C)CN1C(=O)CC(C1)Cc1ccccc1
• Canonical SMILES: O=C1CC(CN1Cc1snnc1C(C)C)Cc1ccccc1
• InChI: InChI=1S/C17H21N3OS/c1-12(2)17-15(22-19-18-17)11-20-10-14(9-16(20)21)8-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3
• InChIKey: HCBUEVIAFQXVRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-1-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}pyrrolidin-2-one
• IUPAC Traditional name: 4-benzyl-1-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]pyrrolidin-2-one
• Synonyms: 4-benzyl-1-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.407954
• LogD (pH = 7.4): 3.4079547
• Log P: 3.4079547
• Molar Refractivity: 88.8098 cm^3
• Polarizability: 33.82172 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.23
• LOG S: -4.26
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 5