2,2-dimethylpropyl 2-(1-acetylpiperidin-4-yl)-2,7-diazaspiro[4.5]decane-7-carboxylate

• ChemBase编号: 371859
• 分子式: C21H37N3O3
• 平均质量: 379.53678
• 单一同位素质量: 379.28349206
• SMILES: N1(C(=O)OCC(C)(C)C)CC2(CN(C3CCN(C(=O)C)CC3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCN(C2)C1CCN(CC1)C(=O)C)OCC(C)(C)C
• InChI: InChI=1S/C21H37N3O3/c1-17(25)22-11-6-18(7-12-22)23-13-9-21(14-23)8-5-10-24(15-21)19(26)27-16-20(2,3)4/h18H,5-16H2,1-4H3
• InChIKey: TUEZVGODNIOWML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethylpropyl 2-(1-acetylpiperidin-4-yl)-2,7-diazaspiro[4.5]decane-7-carboxylate
• IUPAC传统名: 2,2-dimethylpropyl 2-(1-acetylpiperidin-4-yl)-2,7-diazaspiro[4.5]decane-7-carboxylate
• 别名: 2,2-dimethylpropyl 2-(1-acetylpiperidin-4-yl)-2,7-diazaspiro[4.5]decane-7-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8797942
• LogD (pH = 7.4): -0.48045394
• Log P: 1.4601418
• 摩尔折射率: 106.5291 cm^3
• 极化性: 41.862995 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.51
• LOG S: -4.11
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4