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

• ChemBase编号: 625469
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1([C@H]2[C@H](CN(CC2)C(CO)CO)CCC1=O)CCc1ccccc1
• Canonical SMILES: OCC(N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1ccccc1)CO
• InChI: InChI=1S/C19H28N2O3/c22-13-17(14-23)20-10-9-18-16(12-20)6-7-19(24)21(18)11-8-15-4-2-1-3-5-15/h1-5,16-18,22-23H,6-14H2/t16-,18+/m0/s1
• InChIKey: PXDRXWGHIGVPCA-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(1,3-dihydroxypropan-2-yl)-1-(2-phenylethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(1,3-dihydroxypropan-2-yl)-1-(2-phenylethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[2-hydroxy-1-(hydroxymethyl)ethyl]-1-(2-phenylethyl)octahydro-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): -2.613648
• LogD (pH = 7.4): -0.906806
• Log P: 0.40813214
• 摩尔折射率: 93.9729 cm^3
• 极化性: 36.784462 Å^3
• 极化表面积: 64.01 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: 2
• Log P: 2.51
• LOG S: -3.77
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6