2-[(4aS,8aS)-7-(2,5-dimethylpyrimidin-4-yl)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-N,N-dimethylacetamide

• ChemBase编号: 595403
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(N2C[C@H]3[C@@](CC2)(CCN(C3)CC(=O)N(C)C)O)nc(ncc1C)C
• Canonical SMILES: Cc1ncc(c(n1)N1CC[C@@]2([C@H](C1)CN(CC2)CC(=O)N(C)C)O)C
• InChI: InChI=1S/C18H29N5O2/c1-13-9-19-14(2)20-17(13)23-8-6-18(25)5-7-22(10-15(18)11-23)12-16(24)21(3)4/h9,15,25H,5-8,10-12H2,1-4H3/t15-,18-/m0/s1
• InChIKey: YWDQIKUGLUVGOK-YJBOKZPZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aS,8aS)-7-(2,5-dimethylpyrimidin-4-yl)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(4aS,8aS)-7-(2,5-dimethylpyrimidin-4-yl)-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]-N,N-dimethylacetamide
• 别名: 2-[(4aS*,8aS*)-7-(2,5-dimethylpyrimidin-4-yl)-4a-hydroxyoctahydro-2,7-naphthyridin-2(1H)-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 14.388697
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.472774
• LogD (pH = 7.4): -0.256584
• Log P: 0.07889873
• 摩尔折射率: 99.0516 cm^3
• 极化性: 37.216755 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.52
• LOG S: -2.6
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3