ethyl 4-(6-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-6-azaspiro[2.5]octane-1-carbonyl)piperazine-1-carboxylate

• ChemBase编号: 528574
• 分子式: C21H30N4O4S2
• 平均质量: 466.6173
• 单一同位素质量: 466.17084746
• SMILES: C1(C2(C1)CCN(C(=O)CSc1nc(cs1)C)CC2)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C1CC21CCN(CC2)C(=O)CSc1scc(n1)C
• InChI: InChI=1S/C21H30N4O4S2/c1-3-29-20(28)25-10-8-24(9-11-25)18(27)16-12-21(16)4-6-23(7-5-21)17(26)14-31-19-22-15(2)13-30-19/h13,16H,3-12,14H2,1-2H3
• InChIKey: KHXDATGQHXCULA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(6-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-6-azaspiro[2.5]octane-1-carbonyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(6-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-6-azaspiro[2.5]octane-1-carbonyl)piperazine-1-carboxylate
• 别名: ethyl 4-[(6-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-6-azaspiro[2.5]oct-1-yl)carbonyl]-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 18.761095
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.76986706
• LogD (pH = 7.4): 0.76990783
• Log P: 0.7699083
• 摩尔折射率: 119.8504 cm^3
• 极化性: 46.490658 Å^3
• 极化表面积: 83.05 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: 5
• 质子供体: 0
• Log P: 1.28
• LOG S: -4.4
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 4