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

• ChemBase编号: 752345
• 分子式: C15H28N2O4
• 平均质量: 300.39382
• 单一同位素质量: 300.20490739
• SMILES: N1([C@H]2[C@H](CN(CC2)C(CO)CO)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(CO)CO
• InChI: InChI=1S/C15H28N2O4/c1-21-8-2-6-17-14-5-7-16(13(10-18)11-19)9-12(14)3-4-15(17)20/h12-14,18-19H,2-11H2,1H3/t12-,14+/m0/s1
• InChIKey: HYNQWSQGGGICED-GXTWGEPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.738324
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.613798
• LogD (pH = 7.4): -2.9069562
• Log P: -1.592018
• 摩尔折射率: 80.5142 cm^3
• 极化性: 31.604488 Å^3
• 极化表面积: 73.24 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: 5
• 质子供体: 2
• Log P: 0.55
• LOG S: -1.86
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 7