1-[(4aR,8aS)-6-(oxane-4-carbonyl)-decahydro-1,6-naphthyridin-1-yl]-2-cyclohexylethan-1-one

• ChemBase编号: 571088
• 分子式: C22H36N2O3
• 平均质量: 376.53284
• 单一同位素质量: 376.27259302
• SMILES: N1(C(=O)CC2CCCCC2)[C@@H]2[C@@H](CN(C(=O)C3CCOCC3)CC2)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)C1CCOCC1)CC1CCCCC1
• InChI: InChI=1S/C22H36N2O3/c25-21(15-17-5-2-1-3-6-17)24-11-4-7-19-16-23(12-8-20(19)24)22(26)18-9-13-27-14-10-18/h17-20H,1-16H2/t19-,20+/m1/s1
• InChIKey: WXUATGXOIJDRME-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-6-(oxane-4-carbonyl)-decahydro-1,6-naphthyridin-1-yl]-2-cyclohexylethan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-6-(oxane-4-carbonyl)-octahydro-1,6-naphthyridin-1-yl]-2-cyclohexylethanone
• 别名: (4aR*,8aS*)-1-(cyclohexylacetyl)-6-(tetrahydro-2H-pyran-4-ylcarbonyl)decahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8442284
• LogD (pH = 7.4): 1.844233
• Log P: 1.8442332
• 摩尔折射率: 105.7954 cm^3
• 极化性: 41.449024 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 1.04
• LOG S: -3.07
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3