2,2-dimethylpropyl 3-oxo-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate

• ChemBase编号: 451131
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)OCC(C)(C)C)CC2)CCc1ccncc1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CCc1ccncc1)OCC(C)(C)C
• InChI: InChI=1S/C22H33N3O3/c1-21(2,3)17-28-20(27)24-14-9-22(10-15-24)8-4-19(26)25(16-22)13-7-18-5-11-23-12-6-18/h5-6,11-12H,4,7-10,13-17H2,1-3H3
• InChIKey: MLFUUTQUJHODBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethylpropyl 3-oxo-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate
• IUPAC传统名: 2,2-dimethylpropyl 3-oxo-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate
• 别名: 2,2-dimethylpropyl 3-oxo-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecane-9-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2223716
• LogD (pH = 7.4): 2.3369281
• Log P: 2.3386643
• 摩尔折射率: 108.398 cm^3
• 极化性: 42.39115 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.49
• LOG S: -2.85
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6