6-[(4aS,8aR)-1-(3-methoxypropyl)-2-oxo-decahydro-1,6-naphthyridin-6-yl]pyrazine-2-carboxamide

• ChemBase编号: 773862
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: N1([C@H]2[C@H](CN(c3nc(C(=O)N)cnc3)CC2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1cncc(n1)C(=O)N
• InChI: InChI=1S/C17H25N5O3/c1-25-8-2-6-22-14-5-7-21(11-12(14)3-4-16(22)23)15-10-19-9-13(20-15)17(18)24/h9-10,12,14H,2-8,11H2,1H3,(H2,18,24)/t12-,14+/m0/s1
• InChIKey: SWVBYLPXSPXZOE-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4aS,8aR)-1-(3-methoxypropyl)-2-oxo-decahydro-1,6-naphthyridin-6-yl]pyrazine-2-carboxamide
• IUPAC传统名: 6-[(4aS,8aR)-1-(3-methoxypropyl)-2-oxo-hexahydro-3H-1,6-naphthyridin-6-yl]pyrazine-2-carboxamide
• 别名: 6-[(4aS*,8aR*)-1-(3-methoxypropyl)-2-oxooctahydro-1,6-naphthyridin-6(2H)-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.1965275
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.98485875
• LogD (pH = 7.4): -0.9848569
• Log P: -0.9848575
• 摩尔折射率: 93.464 cm^3
• 极化性: 35.131596 Å^3
• 极化表面积: 101.65 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: 0.54
• LOG S: -2.19
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 6