ethyl 4-[6-(cyclohex-3-en-1-ylmethyl)-6-azaspiro[2.5]octane-1-carbonyl]piperazine-1-carboxylate

• ChemBase编号: 449944
• 分子式: C22H35N3O3
• 平均质量: 389.5316
• 单一同位素质量: 389.267842
• SMILES: C1(C2(C1)CCN(CC1CC=CCC1)CC2)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C1CC21CCN(CC2)CC1CCC=CC1
• InChI: InChI=1S/C22H35N3O3/c1-2-28-21(27)25-14-12-24(13-15-25)20(26)19-16-22(19)8-10-23(11-9-22)17-18-6-4-3-5-7-18/h3-4,18-19H,2,5-17H2,1H3
• InChIKey: QUSONGRXVQCWQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[6-(cyclohex-3-en-1-ylmethyl)-6-azaspiro[2.5]octane-1-carbonyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[6-(cyclohex-3-en-1-ylmethyl)-6-azaspiro[2.5]octane-1-carbonyl]piperazine-1-carboxylate
• 别名: ethyl 4-{[6-(3-cyclohexen-1-ylmethyl)-6-azaspiro[2.5]oct-1-yl]carbonyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6381947
• LogD (pH = 7.4): -0.8029189
• Log P: 1.8295046
• 摩尔折射率: 110.7622 cm^3
• 极化性: 42.734024 Å^3
• 极化表面积: 53.09 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: 2.82
• LOG S: -3.22
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3