1-{[(2S,4S)-1-(1,3-benzothiazole-6-carbonyl)-4-fluoropyrrolidin-2-yl]methyl}-3,3-dimethylurea

• ChemBase ID: 445495
• Molecular Formular: C16H19FN4O2S
• Molecular Mass: 350.4110632
• Monoisotopic Mass: 350.12127509
• SMILES: N1(C(=O)c2cc3scnc3cc2)[C@@H](C[C@@H](C1)F)CNC(=O)N(C)C
• Canonical SMILES: F[C@H]1C[C@H](N(C1)C(=O)c1ccc2c(c1)scn2)CNC(=O)N(C)C
• InChI: InChI=1S/C16H19FN4O2S/c1-20(2)16(23)18-7-12-6-11(17)8-21(12)15(22)10-3-4-13-14(5-10)24-9-19-13/h3-5,9,11-12H,6-8H2,1-2H3,(H,18,23)/t11-,12-/m0/s1
• InChIKey: PPBSREVKQMFOST-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(2S,4S)-1-(1,3-benzothiazole-6-carbonyl)-4-fluoropyrrolidin-2-yl]methyl}-3,3-dimethylurea
• IUPAC Traditional name: 1-{[(2S,4S)-1-(1,3-benzothiazole-6-carbonyl)-4-fluoropyrrolidin-2-yl]methyl}-3,3-dimethylurea
• Synonyms: N'-{[(2S,4S)-1-(1,3-benzothiazol-6-ylcarbonyl)-4-fluoropyrrolidin-2-yl]methyl}-N,N-dimethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.372742
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7560192
• LogD (pH = 7.4): 0.7560913
• Log P: 0.7560923
• Molar Refractivity: 88.7012 cm^3
• Polarizability: 34.566082 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.02
• LOG S: -3.05
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 3