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

• ChemBase编号: 643613
• 分子式: C24H28N2O4S
• 平均质量: 440.55512
• 单一同位素质量: 440.17697839
• SMILES: c1(C(=O)N2C[C@@H]3[C@@H](N(C(=O)C(Oc4ccccc4)C)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)C(Oc1ccccc1)C
• InChI: InChI=1S/C24H28N2O4S/c1-16(27)22-13-19(15-31-22)24(29)25-12-10-21-18(14-25)7-6-11-26(21)23(28)17(2)30-20-8-4-3-5-9-20/h3-5,8-9,13,15,17-18,21H,6-7,10-12,14H2,1-2H3/t17?,18-,21+/m1/s1
• InChIKey: NMOWXNDHJBCBLP-MBSQGRNLSA-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-phenoxypropan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-6-(5-acetylthiophene-3-carbonyl)-octahydro-1,6-naphthyridin-1-yl]-2-phenoxypropan-1-one
• 别名: 1-(4-{[(4aR*,8aS*)-1-(2-phenoxypropanoyl)octahydro-1,6-naphthyridin-6(2H)-yl]carbonyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.7621565
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5314946
• LogD (pH = 7.4): 2.5314946
• Log P: 2.5314949
• 摩尔折射率: 119.6866 cm^3
• 极化性: 45.88572 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.6
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5