3-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-{4-[(furan-2-ylmethyl)sulfanyl]phenyl}urea

• ChemBase ID: 415588
• Molecular Formular: C19H25N3O3S
• Molecular Mass: 375.4851
• Monoisotopic Mass: 375.16166268
• SMILES: C(=O)(N[C@@H]1[C@H](CN(C1)C)OCC)Nc1ccc(SCc2occc2)cc1
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1NC(=O)Nc1ccc(cc1)SCc1ccco1)C
• InChI: InChI=1S/C19H25N3O3S/c1-3-24-18-12-22(2)11-17(18)21-19(23)20-14-6-8-16(9-7-14)26-13-15-5-4-10-25-15/h4-10,17-18H,3,11-13H2,1-2H3,(H2,20,21,23)/t17-,18-/m0/s1
• InChIKey: LOINMOPVKFLQLA-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-{4-[(furan-2-ylmethyl)sulfanyl]phenyl}urea
• IUPAC Traditional name: 3-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-{4-[(furan-2-ylmethyl)sulfanyl]phenyl}urea
• Synonyms: N-[(3S*,4S*)-4-ethoxy-1-methylpyrrolidin-3-yl]-N'-{4-[(2-furylmethyl)thio]phenyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.545307
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.33885318
• LogD (pH = 7.4): 2.0473042
• Log P: 2.5308244
• Molar Refractivity: 105.6426 cm^3
• Polarizability: 40.22963 Å^3
• Polar Surface Area: 66.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.03
• LOG S: -3.67
• Polar Surface Area: 66.74 Å^2
• Rotatable Bonds: 7