1-{4-[(2S)-2-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase ID: 663091
• Molecular Formular: C16H20N2O4S
• Molecular Mass: 336.406
• Monoisotopic Mass: 336.11437813
• SMILES: c1(C(=O)N2[C@H](C(=O)N3CCOCC3)CCC2)cc(sc1)C(=O)C
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)c1csc(c1)C(=O)C)N1CCOCC1
• InChI: InChI=1S/C16H20N2O4S/c1-11(19)14-9-12(10-23-14)15(20)18-4-2-3-13(18)16(21)17-5-7-22-8-6-17/h9-10,13H,2-8H2,1H3/t13-/m0/s1
• InChIKey: HYWRBXMNNVZBLZ-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(2S)-2-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(2S)-2-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]thiophen-2-yl}ethanone
• Synonyms: 1-(4-{[(2S)-2-(morpholin-4-ylcarbonyl)pyrrolidin-1-yl]carbonyl}-2-thienyl)ethanone (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.763037
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.25941324
• LogD (pH = 7.4): 0.25941324
• Log P: 0.25941327
• Molar Refractivity: 86.2835 cm^3
• Polarizability: 32.70989 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.35
• LOG S: -2.66
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 3