ethyl 4-[7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]piperidine-1-carboxylate

• ChemBase编号: 418095
• 分子式: C21H39N3O2
• 平均质量: 365.55326
• 单一同位素质量: 365.3042275
• SMILES: N1(CC2(CN(CC(C)(C)C)CCC2)CC1)C1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCC2(C1)CCCN(C2)CC(C)(C)C
• InChI: InChI=1S/C21H39N3O2/c1-5-26-19(25)23-12-7-18(8-13-23)24-14-10-21(17-24)9-6-11-22(16-21)15-20(2,3)4/h18H,5-17H2,1-4H3
• InChIKey: GAXIOVKJCAWXCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]piperidine-1-carboxylate
• 别名: ethyl 4-[7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]dec-2-yl]-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.3520677
• LogD (pH = 7.4): -0.9435122
• Log P: 2.5900555
• 摩尔折射率: 107.0065 cm^3
• 极化性: 42.1747 Å^3
• 极化表面积: 36.02 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: 3.27
• LOG S: -3.17
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3