3-(2-amino-1,3-thiazol-4-yl)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]propan-1-one

• ChemBase ID: 756685
• Molecular Formular: C17H21N3O2S
• Molecular Mass: 331.43254
• Monoisotopic Mass: 331.13544793
• SMILES: N1(C(=O)CCc2nc(sc2)N)C(c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)CCc1csc(n1)N
• InChI: InChI=1S/C17H21N3O2S/c1-22-14-5-2-4-12(10-14)15-6-3-9-20(15)16(21)8-7-13-11-23-17(18)19-13/h2,4-5,10-11,15H,3,6-9H2,1H3,(H2,18,19)
• InChIKey: JRQLOBGSQCKTML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
• Synonyms: 4-{3-[2-(3-methoxyphenyl)-1-pyrrolidinyl]-3-oxopropyl}-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Log P: 2.1163714
• Molar Refractivity: 90.8275 cm^3
• Polarizability: 34.727734 Å^3
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 16.73421
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.055252
• LogD (pH = 7.4): 2.1155424

供应商提供(Chembridge)

• Log P: 2.03
• LOG S: -3.35
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1