(4aS,8aR)-1-(4-hydroxybutyl)-6-(3-methoxypyrazin-2-yl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 473342
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: N1([C@H]2[C@H](CN(c3c(nccn3)OC)CC2)CCC1=O)CCCCO
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1nccnc1OC
• InChI: InChI=1S/C17H26N4O3/c1-24-17-16(18-7-8-19-17)20-10-6-14-13(12-20)4-5-15(23)21(14)9-2-3-11-22/h7-8,13-14,22H,2-6,9-12H2,1H3/t13-,14+/m0/s1
• InChIKey: SKUCYTGFPRNFIZ-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.972544
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.08962079
• LogD (pH = 7.4): 0.08967364
• Log P: 0.08967432
• 摩尔折射率: 91.4277 cm^3
• 极化性: 34.710968 Å^3
• 极化表面积: 78.79 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: 1.32
• LOG S: -2.77
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6