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

• ChemBase编号: 459702
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(N2C[C@H]3[C@H](N(C(=O)CC3)CCCOC)CC2)c(C(=O)N)cccn1
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1ncccc1C(=O)N
• InChI: InChI=1S/C18H26N4O3/c1-25-11-3-9-22-15-7-10-21(12-13(15)5-6-16(22)23)18-14(17(19)24)4-2-8-20-18/h2,4,8,13,15H,3,5-7,9-12H2,1H3,(H2,19,24)/t13-,15+/m0/s1
• InChIKey: NJHNCNOBQLPZGR-DZGCQCFKSA-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-3-carboxamide
• IUPAC传统名: 2-[(4aS,8aR)-1-(3-methoxypropyl)-2-oxo-hexahydro-3H-1,6-naphthyridin-6-yl]pyridine-3-carboxamide
• 别名: 2-[(4aS*,8aR*)-1-(3-methoxypropyl)-2-oxooctahydro-1,6-naphthyridin-6(2H)-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.747633
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.30186108
• LogD (pH = 7.4): -0.15529458
• Log P: -0.15303539
• 摩尔折射率: 95.9929 cm^3
• 极化性: 35.985123 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: 0.08
• LOG S: -3.1
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 6