1-[(4aR,8aS)-6-(5-acetylthiophene-3-carbonyl)-decahydro-1,6-naphthyridin-1-yl]-2-(phenylsulfanyl)ethan-1-one

• ChemBase编号: 559931
• 分子式: C23H26N2O3S2
• 平均质量: 442.59414
• 单一同位素质量: 442.1384847
• SMILES: c1(C(=O)N2C[C@@H]3[C@@H](N(C(=O)CSc4ccccc4)CCC3)CC2)cc(sc1)C(=O)C
• Canonical SMILES: O=C(N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)c1csc(c1)C(=O)C)CSc1ccccc1
• InChI: InChI=1S/C23H26N2O3S2/c1-16(26)21-12-18(14-30-21)23(28)24-11-9-20-17(13-24)6-5-10-25(20)22(27)15-29-19-7-3-2-4-8-19/h2-4,7-8,12,14,17,20H,5-6,9-11,13,15H2,1H3/t17-,20+/m1/s1
• InChIKey: YUKMNEKADRUQNN-XLIONFOSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-6-(5-acetylthiophene-3-carbonyl)-decahydro-1,6-naphthyridin-1-yl]-2-(phenylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-6-(5-acetylthiophene-3-carbonyl)-octahydro-1,6-naphthyridin-1-yl]-2-(phenylsulfanyl)ethanone
• 别名: 1-(4-{[(4aR*,8aS*)-1-[(phenylthio)acetyl]octahydro-1,6-naphthyridin-6(2H)-yl]carbonyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.76351
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.437285
• LogD (pH = 7.4): 2.437285
• Log P: 2.437285
• 摩尔折射率: 121.636 cm^3
• 极化性: 46.400555 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -4.33
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5