benzyl N-(1-{[2-(methylsulfanyl)phenyl]carbamoyl}pyrrolidin-3-yl)carbamate

• ChemBase ID: 711985
• Molecular Formular: C20H23N3O3S
• Molecular Mass: 385.47992
• Monoisotopic Mass: 385.14601261
• SMILES: C(=O)(N1CC(NC(=O)OCc2ccccc2)CC1)Nc1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1NC(=O)N1CCC(C1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C20H23N3O3S/c1-27-18-10-6-5-9-17(18)22-19(24)23-12-11-16(13-23)21-20(25)26-14-15-7-3-2-4-8-15/h2-10,16H,11-14H2,1H3,(H,21,25)(H,22,24)
• InChIKey: HOVGSKUQXMUDMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(1-{[2-(methylsulfanyl)phenyl]carbamoyl}pyrrolidin-3-yl)carbamate
• IUPAC Traditional name: benzyl N-(1-{[2-(methylsulfanyl)phenyl]carbamoyl}pyrrolidin-3-yl)carbamate
• Synonyms: benzyl [1-({[2-(methylthio)phenyl]amino}carbonyl)pyrrolidin-3-yl]carbamate

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.446896
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2668087
• LogD (pH = 7.4): 3.2668052
• Log P: 3.2668087
• Molar Refractivity: 108.3464 cm^3
• Polarizability: 41.205364 Å^3
• Polar Surface Area: 70.67 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2
• Log P: 2.79
• LOG S: -4.39
• Polar Surface Area: 70.67 Å^2