ethyl (4aS,8aR)-6-(furan-3-ylmethyl)-decahydro-1,6-naphthyridine-4a-carboxylate

• ChemBase编号: 481432
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: [C@@]12(C(=O)OCC)CN(Cc3cocc3)CC[C@H]1NCCC2
• Canonical SMILES: CCOC(=O)[C@@]12CCCN[C@@H]2CCN(C1)Cc1cocc1
• InChI: InChI=1S/C16H24N2O3/c1-2-21-15(19)16-6-3-7-17-14(16)4-8-18(12-16)10-13-5-9-20-11-13/h5,9,11,14,17H,2-4,6-8,10,12H2,1H3/t14-,16+/m1/s1
• InChIKey: WYOANFISMXYTRT-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (4aS,8aR)-6-(furan-3-ylmethyl)-decahydro-1,6-naphthyridine-4a-carboxylate
• IUPAC传统名: ethyl (4aS,8aR)-6-(furan-3-ylmethyl)-octahydro-1,6-naphthyridine-4a-carboxylate
• 别名: ethyl (4aS*,8aR*)-6-(3-furylmethyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.154358
• LogD (pH = 7.4): -0.8972169
• Log P: 1.3357518
• 摩尔折射率: 80.1341 cm^3
• 极化性: 31.65425 Å^3
• 极化表面积: 54.71 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: 5
• 质子供体: 1
• Log P: 2.22
• LOG S: -2.22
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5