(4aS,8aR)-1-(3-methoxypropyl)-6-[2-(3-methylphenoxy)acetyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 364078
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1([C@H]2[C@H](CN(C(=O)COc3cc(ccc3)C)CC2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)COc1cccc(c1)C
• InChI: InChI=1S/C21H30N2O4/c1-16-5-3-6-18(13-16)27-15-21(25)22-11-9-19-17(14-22)7-8-20(24)23(19)10-4-12-26-2/h3,5-6,13,17,19H,4,7-12,14-15H2,1-2H3/t17-,19+/m0/s1
• InChIKey: PCSLMAKRHPLKBN-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-methoxypropyl)-6-[2-(3-methylphenoxy)acetyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-methoxypropyl)-6-[2-(3-methylphenoxy)acetyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-methoxypropyl)-6-[(3-methylphenoxy)acetyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.583078
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.98563784
• LogD (pH = 7.4): 0.9856383
• Log P: 0.9856383
• 摩尔折射率: 103.5339 cm^3
• 极化性: 40.216427 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.52
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7