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

• ChemBase编号: 351583
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCc3nccnc3)CC2)CCC1=O)CCCO
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCc1cnccn1
• InChI: InChI=1S/C18H26N4O3/c23-11-1-9-22-16-6-10-21(13-14(16)2-4-18(22)25)17(24)5-3-15-12-19-7-8-20-15/h7-8,12,14,16,23H,1-6,9-11,13H2/t14-,16+/m0/s1
• InChIKey: MWNIWHZYDSIYJI-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.932507
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9703387
• LogD (pH = 7.4): -1.9703337
• Log P: -1.9703336
• 摩尔折射率: 92.3647 cm^3
• 极化性: 35.93591 Å^3
• 极化表面积: 86.63 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: 5
• 质子供体: 1
• Log P: -0.86
• LOG S: -2.3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 6