ethyl 4-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]piperidine-1-carboxylate

• ChemBase编号: 764563
• 分子式: C15H25N3O3
• 平均质量: 295.3773
• 单一同位素质量: 295.18959168
• SMILES: N1([C@H]2CC(=O)NC[C@@H]1CC2)C1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1[C@@H]2CNC(=O)C[C@H]1CC2
• InChI: InChI=1S/C15H25N3O3/c1-2-21-15(20)17-7-5-11(6-8-17)18-12-3-4-13(18)10-16-14(19)9-12/h11-13H,2-10H2,1H3,(H,16,19)/t12-,13+/m1/s1
• InChIKey: FLOVPZCQXHXFFN-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]piperidine-1-carboxylate
• 别名: ethyl 4-[(1S*,6R*)-4-oxo-3,9-diazabicyclo[4.2.1]non-9-yl]piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 14.317829
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.479625
• LogD (pH = 7.4): -2.1945086
• Log P: -0.09449482
• 摩尔折射率: 78.4979 cm^3
• 极化性: 30.844141 Å^3
• 极化表面积: 61.88 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: 0.66
• LOG S: -1.92
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3