ethyl 4-[6-(cyclopent-1-ene-1-carbonyl)-6-azaspiro[2.5]octane-1-amido]piperidine-1-carboxylate

• ChemBase编号: 669367
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: C12(C(C1)C(=O)NC1CCN(C(=O)OCC)CC1)CCN(C(=O)C1=CCCC1)CC2
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C1CC21CCN(CC2)C(=O)C1=CCCC1
• InChI: InChI=1S/C22H33N3O4/c1-2-29-21(28)25-11-7-17(8-12-25)23-19(26)18-15-22(18)9-13-24(14-10-22)20(27)16-5-3-4-6-16/h5,17-18H,2-4,6-15H2,1H3,(H,23,26)
• InChIKey: MUWOFIAVVXMENI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[6-(cyclopent-1-ene-1-carbonyl)-6-azaspiro[2.5]octane-1-amido]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[6-(cyclopent-1-ene-1-carbonyl)-6-azaspiro[2.5]octane-1-amido]piperidine-1-carboxylate
• 别名: ethyl 4-({[6-(1-cyclopenten-1-ylcarbonyl)-6-azaspiro[2.5]oct-1-yl]carbonyl}amino)-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.459087
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7793662
• LogD (pH = 7.4): 0.779369
• Log P: 0.779369
• 摩尔折射率: 110.1532 cm^3
• 极化性: 42.44803 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 1.01
• LOG S: -5.68
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3