(4aR,8aR)-2-cyclobutanecarbonyl-7-(furan-2-ylmethyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 660627
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2[C@](CC1)(CCN(C2)Cc1occc1)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)Cc1ccco1)O)C1CCC1
• InChI: InChI=1S/C18H26N2O3/c21-17(14-3-1-4-14)20-9-7-18(22)6-8-19(11-15(18)12-20)13-16-5-2-10-23-16/h2,5,10,14-15,22H,1,3-4,6-9,11-13H2/t15-,18-/m1/s1
• InChIKey: WPLGCNZUGSSJAB-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-cyclobutanecarbonyl-7-(furan-2-ylmethyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-cyclobutanecarbonyl-7-(furan-2-ylmethyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(cyclobutylcarbonyl)-7-(2-furylmethyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388574
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.947715
• LogD (pH = 7.4): -0.17867248
• Log P: 0.56888217
• 摩尔折射率: 87.4844 cm^3
• 极化性: 34.152225 Å^3
• 极化表面积: 56.92 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: 4
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.12
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 3