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

• ChemBase编号: 545070
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)OCC(C)(C)C)CC2)Cc1ccncc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccncc1)CCN(CC2)C(=O)OCC(C)(C)C
• InChI: InChI=1S/C21H31N3O3/c1-20(2,3)16-27-19(26)23-12-8-21(9-13-23)7-4-18(25)24(15-21)14-17-5-10-22-11-6-17/h5-6,10-11H,4,7-9,12-16H2,1-3H3
• InChIKey: SDJASIGSKLIDNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethylpropyl 3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxylate
• IUPAC传统名: 2,2-dimethylpropyl 3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxylate
• 别名: 2,2-dimethylpropyl 3-oxo-2-(pyridin-4-ylmethyl)-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): 1.9403992
• LogD (pH = 7.4): 2.0483835
• Log P: 2.050003
• 摩尔折射率: 103.643 cm^3
• 极化性: 40.55021 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 1.94
• LOG S: -2.28
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5