3-(2-amino-1,3-thiazol-4-yl)-1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]propan-1-one

• ChemBase ID: 844055
• Molecular Formular: C16H20N4OS
• Molecular Mass: 316.4212
• Monoisotopic Mass: 316.13578228
• SMILES: N1(C[C@@H]([C@H](C1)N)c1ccccc1)C(=O)CCc1nc(sc1)N
• Canonical SMILES: Nc1scc(n1)CCC(=O)N1C[C@@H]([C@H](C1)N)c1ccccc1
• InChI: InChI=1S/C16H20N4OS/c17-14-9-20(8-13(14)11-4-2-1-3-5-11)15(21)7-6-12-10-22-16(18)19-12/h1-5,10,13-14H,6-9,17H2,(H2,18,19)/t13-,14+/m1/s1
• InChIKey: SPYRZOIYNYMIOP-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]propan-1-one
• Synonyms: 4-{3-[(3R*,4S*)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl}-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.73421
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1145978
• LogD (pH = 7.4): -0.73326427
• Log P: 0.84835064
• Molar Refractivity: 87.5683 cm^3
• Polarizability: 33.7277 Å^3
• Polar Surface Area: 85.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.13
• LOG S: -2.47
• Polar Surface Area: 85.24 Å^2
• Rotatable Bonds: 4