(4aS,8aR)-1-(3-hydroxypropyl)-6-[2-(pyridin-4-yl)acetyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 723248
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cc3ccncc3)CC2)CCC1=O)CCCO
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cc1ccncc1
• InChI: InChI=1S/C18H25N3O3/c22-11-1-9-21-16-6-10-20(13-15(16)2-3-17(21)23)18(24)12-14-4-7-19-8-5-14/h4-5,7-8,15-16,22H,1-3,6,9-13H2/t15-,16+/m0/s1
• InChIKey: NEQUERHUBQJNSM-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.932507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1844699
• LogD (pH = 7.4): -1.07283
• Log P: -1.0711458
• 摩尔折射率: 90.3444 cm^3
• 极化性: 34.96775 Å^3
• 极化表面积: 73.74 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: 1
• Log P: -0.37
• LOG S: -1.31
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5