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

• ChemBase编号: 644824
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cc3ccncc3)CC2)CCC1=O)CCCCO
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cc1ccncc1
• InChI: InChI=1S/C19H27N3O3/c23-12-2-1-10-22-17-7-11-21(14-16(17)3-4-18(22)24)19(25)13-15-5-8-20-9-6-15/h5-6,8-9,16-17,23H,1-4,7,10-14H2/t16-,17+/m0/s1
• InChIKey: MCIARIGGJYEDJV-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.972544
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6671073
• LogD (pH = 7.4): -0.55546725
• Log P: -0.5537831
• 摩尔折射率: 94.989 cm^3
• 极化性: 36.804153 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.07
• LOG S: -1.67
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 6