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

• ChemBase编号: 382293
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C(=O)CC2CCCCC2)[C@@H]2[C@@H](CN(C(=O)c3ncccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)c1ccccn1)CC1CCCCC1
• InChI: InChI=1S/C22H31N3O2/c26-21(15-17-7-2-1-3-8-17)25-13-6-9-18-16-24(14-11-20(18)25)22(27)19-10-4-5-12-23-19/h4-5,10,12,17-18,20H,1-3,6-9,11,13-16H2/t18-,20+/m1/s1
• InChIKey: CXLVWVBFJHRFDE-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-6-(pyridine-2-carbonyl)-decahydro-1,6-naphthyridin-1-yl]-2-cyclohexylethan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-6-(pyridine-2-carbonyl)-octahydro-1,6-naphthyridin-1-yl]-2-cyclohexylethanone
• 别名: (4aR*,8aS*)-1-(cyclohexylacetyl)-6-(2-pyridinylcarbonyl)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): 2.4455607
• LogD (pH = 7.4): 2.4455793
• Log P: 2.4455795
• 摩尔折射率: 105.1863 cm^3
• 极化性: 40.756485 Å^3
• 极化表面积: 53.51 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: 2.05
• LOG S: -4.38
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3