N-{5-[(5S,9aS,9bS)-2-(1-methylpiperidin-4-yl)-1-oxo-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-5-yl]thiophen-2-yl}acetamide

• ChemBase ID: 692728
• Molecular Formular: C21H30N4O2S
• Molecular Mass: 402.5535
• Monoisotopic Mass: 402.20894722
• SMILES: C1(=O)[C@@]23N([C@H](c4sc(NC(=O)C)cc4)C[C@H]2CN1C1CCN(CC1)C)CCC3
• Canonical SMILES: CN1CCC(CC1)N1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccc(s1)NC(=O)C
• InChI: InChI=1S/C21H30N4O2S/c1-14(26)22-19-5-4-18(28-19)17-12-15-13-24(16-6-10-23(2)11-7-16)20(27)21(15)8-3-9-25(17)21/h4-5,15-17H,3,6-13H2,1-2H3,(H,22,26)/t15-,17-,21-/m0/s1
• InChIKey: FXIVSWAUTAQHGG-WJPUGNRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5-[(5S,9aS,9bS)-2-(1-methylpiperidin-4-yl)-1-oxo-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-5-yl]thiophen-2-yl}acetamide
• IUPAC Traditional name: N-{5-[(5S,9aS,9bS)-2-(1-methylpiperidin-4-yl)-1-oxo-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-5-yl]thiophen-2-yl}acetamide
• Synonyms: N-{5-[(3aS*,5S*,9aS*)-2-(1-methyl-4-piperidinyl)-1-oxooctahydro-7H-pyrrolo[3,4-g]pyrrolizin-5-yl]-2-thienyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.1748905
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.4681783
• LogD (pH = 7.4): -0.9371373
• Log P: 1.0241334
• Molar Refractivity: 111.1672 cm^3
• Polarizability: 42.853718 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.0
• LOG S: -2.54
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 3