2,2-dimethylpropyl 9-oxo-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecane-2-carboxylate

• ChemBase编号: 485574
• 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)CN(C(=O)OCC(C)(C)C)CCC2)Cc1cnccc1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)Cc1cccnc1)OCC(C)(C)C
• InChI: InChI=1S/C21H31N3O3/c1-20(2,3)16-27-19(26)23-11-5-8-21(14-23)9-7-18(25)24(15-21)13-17-6-4-10-22-12-17/h4,6,10,12H,5,7-9,11,13-16H2,1-3H3
• InChIKey: QUTQRHAQGAQMTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethylpropyl 9-oxo-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecane-2-carboxylate
• IUPAC传统名: 2,2-dimethylpropyl 9-oxo-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecane-2-carboxylate
• 别名: 2,2-dimethylpropyl 9-oxo-8-(3-pyridinylmethyl)-2,8-diazaspiro[5.5]undecane-2-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.133636
• LogD (pH = 7.4): 2.2049007
• Log P: 2.2059104
• 摩尔折射率: 103.489 cm^3
• 极化性: 40.55046 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: 2.07
• LOG S: -2.39
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5