ethyl 4-[6-(furan-3-ylmethyl)-6-azaspiro[2.5]octane-1-amido]piperidine-1-carboxylate

• ChemBase编号: 329998
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: C12(C(C1)C(=O)NC1CCN(C(=O)OCC)CC1)CCN(Cc1cocc1)CC2
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C1CC21CCN(CC2)Cc1ccoc1
• InChI: InChI=1S/C21H31N3O4/c1-2-28-20(26)24-8-3-17(4-9-24)22-19(25)18-13-21(18)6-10-23(11-7-21)14-16-5-12-27-15-16/h5,12,15,17-18H,2-4,6-11,13-14H2,1H3,(H,22,25)
• InChIKey: GHBBVLDCGJQNMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[6-(furan-3-ylmethyl)-6-azaspiro[2.5]octane-1-amido]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[6-(furan-3-ylmethyl)-6-azaspiro[2.5]octane-1-amido]piperidine-1-carboxylate
• 别名: ethyl 4-({[6-(3-furylmethyl)-6-azaspiro[2.5]oct-1-yl]carbonyl}amino)-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.246631
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7906142
• LogD (pH = 7.4): -0.017422255
• Log P: 0.8978721
• 摩尔折射率: 105.5309 cm^3
• 极化性: 40.97905 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.09
• LOG S: -3.46
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4