2,2-dimethylpropyl 9-oxo-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecane-2-carboxylate

• ChemBase编号: 611337
• 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)Cc1ccncc1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)Cc1ccncc1)OCC(C)(C)C
• InChI: InChI=1S/C21H31N3O3/c1-20(2,3)16-27-19(26)23-12-4-8-21(14-23)9-5-18(25)24(15-21)13-17-6-10-22-11-7-17/h6-7,10-11H,4-5,8-9,12-16H2,1-3H3
• InChIKey: UCCSNBCYUPBEAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethylpropyl 9-oxo-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecane-2-carboxylate
• IUPAC传统名: 2,2-dimethylpropyl 9-oxo-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecane-2-carboxylate
• 别名: 2,2-dimethylpropyl 9-oxo-8-(4-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): 2.0963066
• LogD (pH = 7.4): 2.2042909
• Log P: 2.2059104
• 摩尔折射率: 103.489 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: 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