N-[(3S,4R)-1-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 816360
• Molecular Formular: C17H27ClN4OS
• Molecular Mass: 370.94048
• Monoisotopic Mass: 370.15941018
• SMILES: n1c(sc(c1Cl)CN1C[C@@H](NC(=O)C)[C@@H](C1)CCC)N1CCCC1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)Cc1sc(nc1Cl)N1CCCC1
• InChI: InChI=1S/C17H27ClN4OS/c1-3-6-13-9-21(10-14(13)19-12(2)23)11-15-16(18)20-17(24-15)22-7-4-5-8-22/h13-14H,3-11H2,1-2H3,(H,19,23)/t13-,14-/m1/s1
• InChIKey: XXKONCUWGKJFOK-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-1-[(4-chloro-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]-4-propylpyrrolidin-3-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.631973
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2321644
• LogD (pH = 7.4): 2.795878
• Log P: 3.0667136
• Molar Refractivity: 100.4808 cm^3
• Polarizability: 38.280846 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.32
• LOG S: -3.03
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6