N-[(3R,4S)-4-cyclopropyl-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-2-propoxyacetamide

• ChemBase ID: 618967
• Molecular Formular: C16H25N3O3S
• Molecular Mass: 339.453
• Monoisotopic Mass: 339.16166268
• SMILES: c1(N2C[C@@H]([C@H](C2)NC(=O)COCCC)C2CC2)nc(cs1)CO
• Canonical SMILES: CCCOCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)c1scc(n1)CO
• InChI: InChI=1S/C16H25N3O3S/c1-2-5-22-9-15(21)18-14-7-19(6-13(14)11-3-4-11)16-17-12(8-20)10-23-16/h10-11,13-14,20H,2-9H2,1H3,(H,18,21)/t13-,14+/m1/s1
• InChIKey: PVDVCTHGUVNKOH-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-2-propoxyacetamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-2-propoxyacetamide
• Synonyms: N-{(3R*,4S*)-4-cyclopropyl-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-pyrrolidinyl}-2-propoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.61722
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1607058
• LogD (pH = 7.4): 1.1609106
• Log P: 1.1609135
• Molar Refractivity: 88.912 cm^3
• Polarizability: 34.307514 Å^3
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.28
• LOG S: -2.75
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 8