(5Z)-5-{2-[(4aR,8aR)-6-(thiophen-2-ylmethyl)-decahydro-1,6-naphthyridin-1-yl]-2-oxoethylidene}-1,3-thiazolidine-2,4-dione

• ChemBase ID: 489204
• Molecular Formular: C18H21N3O3S2
• Molecular Mass: 391.50764
• Monoisotopic Mass: 391.10243355
• SMILES: N1C(=O)S/C(=C\C(=O)N2[C@H]3[C@@H](CN(Cc4sccc4)CC3)CCC2)/C1=O
• Canonical SMILES: O=C1NC(=O)/C(=C/C(=O)N2CCC[C@H]3[C@H]2CCN(C3)Cc2cccs2)/S1
• InChI: InChI=1S/C18H21N3O3S2/c22-16(9-15-17(23)19-18(24)26-15)21-6-1-3-12-10-20(7-5-14(12)21)11-13-4-2-8-25-13/h2,4,8-9,12,14H,1,3,5-7,10-11H2,(H,19,23,24)/b15-9-/t12-,14-/m1/s1
• InChIKey: YAUBDXPVHONERK-NGVDKPIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5Z)-5-{2-[(4aR,8aR)-6-(thiophen-2-ylmethyl)-decahydro-1,6-naphthyridin-1-yl]-2-oxoethylidene}-1,3-thiazolidine-2,4-dione
• IUPAC Traditional name: (5Z)-5-{2-[(4aR,8aR)-6-(thiophen-2-ylmethyl)-octahydro-1,6-naphthyridin-1-yl]-2-oxoethylidene}-1,3-thiazolidine-2,4-dione
• Synonyms: (5Z)-5-{2-oxo-2-[(4aR*,8aR*)-6-(2-thienylmethyl)octahydro-1,6-naphthyridin-1(2H)-yl]ethylidene}-1,3-thiazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.852802
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.770856
• LogD (pH = 7.4): -0.29327622
• Log P: 0.038105983
• Molar Refractivity: 103.6231 cm^3
• Polarizability: 39.518127 Å^3
• Polar Surface Area: 69.72 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: 2.41
• LOG S: -2.84
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3