(4aS,8aR)-6-(2-hydroxyacetyl)-1-[2-(pyridin-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 820577
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: N1([C@H]2[C@H](CN(C(=O)CO)CC2)CCC1=O)CCc1ncccc1
• Canonical SMILES: OCC(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1ccccn1
• InChI: InChI=1S/C17H23N3O3/c21-12-17(23)19-9-7-15-13(11-19)4-5-16(22)20(15)10-6-14-3-1-2-8-18-14/h1-3,8,13,15,21H,4-7,9-12H2/t13-,15+/m0/s1
• InChIKey: BQMXHFRQCRCPAN-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(2-hydroxyacetyl)-1-[2-(pyridin-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(2-hydroxyacetyl)-1-[2-(pyridin-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-glycoloyl-1-(2-pyridin-2-ylethyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.632736
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0936062
• LogD (pH = 7.4): -1.0502183
• Log P: -1.0496336
• 摩尔折射率: 84.9568 cm^3
• 极化性: 33.134033 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.27
• LOG S: -1.29
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4