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

• ChemBase编号: 407897
• 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(c3cc(C(=O)N)ccn3)CC2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1nccc(c1)C(=O)N
• InChI: InChI=1S/C18H26N4O3/c1-25-10-2-8-22-15-6-9-21(12-14(15)3-4-17(22)23)16-11-13(18(19)24)5-7-20-16/h5,7,11,14-15H,2-4,6,8-10,12H2,1H3,(H2,19,24)/t14-,15+/m0/s1
• InChIKey: KIMCFLHDAGLYFR-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.855936
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.21993627
• LogD (pH = 7.4): -0.1539499
• Log P: -0.15303539
• 摩尔折射率: 95.9929 cm^3
• 极化性: 35.983635 Å^3
• 极化表面积: 88.76 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: 0.2
• LOG S: -3.21
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 6