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

• ChemBase编号: 833862
• 分子式: C15H28N2O3
• 平均质量: 284.39442
• 单一同位素质量: 284.20999277
• SMILES: N1([C@H]2[C@H](CN(CC2)C(CO)CO)CCC1=O)CC(C)C
• Canonical SMILES: OCC(N1CC[C@@H]2[C@H](C1)CCC(=O)N2CC(C)C)CO
• InChI: InChI=1S/C15H28N2O3/c1-11(2)7-17-14-5-6-16(13(9-18)10-19)8-12(14)3-4-15(17)20/h11-14,18-19H,3-10H2,1-2H3/t12-,14+/m0/s1
• InChIKey: OPERRYYTSABGOA-GXTWGEPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.738324
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3824794
• LogD (pH = 7.4): -1.6756371
• Log P: -0.360699
• 摩尔折射率: 78.3495 cm^3
• 极化性: 30.88656 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.73
• LOG S: -2.75
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5