(5S,9aS,9bS)-5-(5-acetylthiophen-3-yl)-2-methyl-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase ID: 430249
• Molecular Formular: C16H20N2O2S
• Molecular Mass: 304.4072
• Monoisotopic Mass: 304.12454889
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc(sc1)C(=O)C)C)CCC2
• Canonical SMILES: CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1csc(c1)C(=O)C
• InChI: InChI=1S/C16H20N2O2S/c1-10(19)14-6-11(9-21-14)13-7-12-8-17(2)15(20)16(12)4-3-5-18(13)16/h6,9,12-13H,3-5,7-8H2,1-2H3/t12-,13-,16-/m0/s1
• InChIKey: XVAQLVGOLREALK-XEZPLFJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,9aS,9bS)-5-(5-acetylthiophen-3-yl)-2-methyl-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC Traditional name: (5S,9aS,9bS)-5-(5-acetylthiophen-3-yl)-2-methyl-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• Synonyms: (3aS*,5S*,9aS*)-5-(5-acetyl-3-thienyl)-2-methylhexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.909998
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.6266089
• LogD (pH = 7.4): 0.9067016
• Log P: 1.1512685
• Molar Refractivity: 82.096 cm^3
• Polarizability: 31.713234 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.4
• LOG S: -1.07
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2