3-{2-[(4aS,8aR)-decahydroisoquinolin-2-yl]-2-oxoethyl}-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione

• ChemBase ID: 342737
• Molecular Formular: C26H30N2O3S
• Molecular Mass: 450.593
• Monoisotopic Mass: 450.19771383
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C[C@H]2[C@H](CC1)CCCC2)c1ccccc1)Cc1sccc1
• Canonical SMILES: O=C(N1CC[C@H]2[C@H](C1)CCCC2)CC1(CC(=O)N(C1=O)Cc1cccs1)c1ccccc1
• InChI: InChI=1S/C26H30N2O3S/c29-23(27-13-12-19-7-4-5-8-20(19)17-27)15-26(21-9-2-1-3-10-21)16-24(30)28(25(26)31)18-22-11-6-14-32-22/h1-3,6,9-11,14,19-20H,4-5,7-8,12-13,15-18H2/t19-,20-,26?/m0/s1
• InChIKey: DQURCDHZDQZVST-JRPFNRNASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(4aS,8aR)-decahydroisoquinolin-2-yl]-2-oxoethyl}-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 3-{2-[(4aS,8aR)-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl}-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
• Synonyms: 3-{2-[(4aS*,8aR*)-octahydro-2(1H)-isoquinolinyl]-2-oxoethyl}-3-phenyl-1-(2-thienylmethyl)-2,5-pyrrolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.55969
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.792869
• LogD (pH = 7.4): 3.7928693
• Log P: 3.7928693
• Molar Refractivity: 124.2951 cm^3
• Polarizability: 48.344677 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.37
• LOG S: -6.29
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 5