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

• ChemBase编号: 489204
• 分子式: C18H21N3O3S2
• 平均质量: 391.50764
• 单一同位素质量: 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

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.852802
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.770856
• LogD (pH = 7.4): -0.29327622
• Log P: 0.038105983
• 摩尔折射率: 103.6231 cm^3
• 极化性: 39.518127 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -2.84
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3