1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-[5-(thiophen-2-yl)furan-2-yl]propan-1-one

• ChemBase ID: 317181
• Molecular Formular: C17H21NO4S
• Molecular Mass: 335.41794
• Monoisotopic Mass: 335.11912916
• SMILES: N1(C(=O)CCc2oc(c3sccc3)cc2)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)O)(C)O)CCc1ccc(o1)c1cccs1
• InChI: InChI=1S/C17H21NO4S/c1-17(21)8-9-18(11-15(17)19)16(20)7-5-12-4-6-13(22-12)14-3-2-10-23-14/h2-4,6,10,15,19,21H,5,7-9,11H2,1H3/t15-,17+/m0/s1
• InChIKey: LZWXESSOVHKXDM-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-[5-(thiophen-2-yl)furan-2-yl]propan-1-one
• IUPAC Traditional name: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-[5-(thiophen-2-yl)furan-2-yl]propan-1-one
• Synonyms: (3S*,4R*)-4-methyl-1-{3-[5-(2-thienyl)-2-furyl]propanoyl}piperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.46653
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.85302746
• LogD (pH = 7.4): 0.8530272
• Log P: 0.8530276
• Molar Refractivity: 87.4903 cm^3
• Polarizability: 35.11915 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.16
• LOG S: -3.49
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4