N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 836404
• Molecular Formular: C15H24N4O2S2
• Molecular Mass: 356.50666
• Monoisotopic Mass: 356.13406803
• SMILES: c1(nc(sc1)SC)C(=O)N[C@@H]1C[C@H](N(C1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1csc(n1)SC)CC
• InChI: InChI=1S/C15H24N4O2S2/c1-5-19(6-2)14(21)12-7-10(8-18(12)3)16-13(20)11-9-23-15(17-11)22-4/h9-10,12H,5-8H2,1-4H3,(H,16,20)/t10-,12+/m1/s1
• InChIKey: SOQLHXWQBCCDRL-PWSUYJOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• Synonyms: (4R)-N,N-diethyl-1-methyl-4-({[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}amino)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3472
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.19334225
• LogD (pH = 7.4): 1.3369032
• Log P: 1.4154838
• Molar Refractivity: 94.6301 cm^3
• Polarizability: 36.342915 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.36
• LOG S: -2.11
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6