ethyl 4-{6-[(5-acetamidothiophen-2-yl)methyl]-6-azaspiro[2.5]octane-1-carbonyl}piperazine-1-carboxylate

• ChemBase编号: 438824
• 分子式: C22H32N4O4S
• 平均质量: 448.57888
• 单一同位素质量: 448.21442652
• SMILES: C1(C2(C1)CCN(Cc1sc(NC(=O)C)cc1)CC2)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C1CC21CCN(CC2)Cc1ccc(s1)NC(=O)C
• InChI: InChI=1S/C22H32N4O4S/c1-3-30-21(29)26-12-10-25(11-13-26)20(28)18-14-22(18)6-8-24(9-7-22)15-17-4-5-19(31-17)23-16(2)27/h4-5,18H,3,6-15H2,1-2H3,(H,23,27)
• InChIKey: FJGLIWIHDITADB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{6-[(5-acetamidothiophen-2-yl)methyl]-6-azaspiro[2.5]octane-1-carbonyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{6-[(5-acetamidothiophen-2-yl)methyl]-6-azaspiro[2.5]octane-1-carbonyl}piperazine-1-carboxylate
• 别名: ethyl 4-[(6-{[5-(acetylamino)-2-thienyl]methyl}-6-azaspiro[2.5]oct-1-yl)carbonyl]-1-piperazinecarboxylate

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.9
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 1
• LogD (pH = 5.5): -1.51756
• LogD (pH = 7.4): 0.2565028
• Log P: 1.1182038
• 摩尔折射率: 119.426 cm^3
• 极化性: 45.8538 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.176194
• 质子受体: 4