ethyl 4-[6-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-1-amido]piperidine-1-carboxylate

• ChemBase编号: 650396
• 分子式: C21H31N3O3S
• 平均质量: 405.55414
• 单一同位素质量: 405.20861287
• SMILES: C12(C(C1)C(=O)NC1CCN(C(=O)OCC)CC1)CCN(Cc1sccc1)CC2
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C1CC21CCN(CC2)Cc1cccs1
• InChI: InChI=1S/C21H31N3O3S/c1-2-27-20(26)24-9-5-16(6-10-24)22-19(25)18-14-21(18)7-11-23(12-8-21)15-17-4-3-13-28-17/h3-4,13,16,18H,2,5-12,14-15H2,1H3,(H,22,25)
• InChIKey: XQGZXVUCIHKJOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[6-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-1-amido]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[6-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-1-amido]piperidine-1-carboxylate
• 别名: ethyl 4-({[6-(2-thienylmethyl)-6-azaspiro[2.5]oct-1-yl]carbonyl}amino)-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.472185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4277537
• LogD (pH = 7.4): 0.24138878
• Log P: 1.6705079
• 摩尔折射率: 109.9074 cm^3
• 极化性: 42.762432 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -4.5
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4