(4aR,8aR)-2-cyclobutanecarbonyl-7-[2-(pyridin-2-yl)ethyl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 386256
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2[C@](CC1)(CCN(C2)CCc1ncccc1)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)CCc1ccccn1)O)C1CCC1
• InChI: InChI=1S/C20H29N3O2/c24-19(16-4-3-5-16)23-13-9-20(25)8-12-22(14-17(20)15-23)11-7-18-6-1-2-10-21-18/h1-2,6,10,16-17,25H,3-5,7-9,11-15H2/t17-,20-/m1/s1
• InChIKey: ZPFDZJYFIMBOFD-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-cyclobutanecarbonyl-7-[2-(pyridin-2-yl)ethyl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-cyclobutanecarbonyl-7-[2-(pyridin-2-yl)ethyl]-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(cyclobutylcarbonyl)-7-(2-pyridin-2-ylethyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388612
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2308207
• LogD (pH = 7.4): -0.46670258
• Log P: 0.6094477
• 摩尔折射率: 97.1138 cm^3
• 极化性: 38.14402 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.57
• LOG S: -0.89
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4