ethyl 4-[6-(thian-4-yl)-6-azaspiro[2.5]octane-1-carbonyl]piperazine-1-carboxylate

• ChemBase编号: 569991
• 分子式: C20H33N3O3S
• 平均质量: 395.55932
• 单一同位素质量: 395.22426293
• SMILES: C1(C2(C1)CCN(CC2)C1CCSCC1)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C1CC21CCN(CC2)C1CCSCC1
• InChI: InChI=1S/C20H33N3O3S/c1-2-26-19(25)23-11-9-22(10-12-23)18(24)17-15-20(17)5-7-21(8-6-20)16-3-13-27-14-4-16/h16-17H,2-15H2,1H3
• InChIKey: JMWDDRPXGRPDQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[6-(thian-4-yl)-6-azaspiro[2.5]octane-1-carbonyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[6-(thian-4-yl)-6-azaspiro[2.5]octane-1-carbonyl]piperazine-1-carboxylate
• 别名: ethyl 4-{[6-(tetrahydro-2H-thiopyran-4-yl)-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): -2.4985664
• LogD (pH = 7.4): -1.3818369
• Log P: 0.9298032
• 摩尔折射率: 108.3537 cm^3
• 极化性: 42.366898 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: 1.24
• LOG S: -2.81
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 2