methyl 4-({1-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl}methyl)thiophene-2-carboxylate

• ChemBase编号: 483793
• 分子式: C16H21N3O4S
• 平均质量: 351.42064
• 单一同位素质量: 351.12527717
• SMILES: N1C(=O)N(C2(C1=O)CCN(Cc1cc(sc1)C(=O)OC)CC2)CC
• Canonical SMILES: CCN1C(=O)NC(=O)C21CCN(CC2)Cc1csc(c1)C(=O)OC
• InChI: InChI=1S/C16H21N3O4S/c1-3-19-15(22)17-14(21)16(19)4-6-18(7-5-16)9-11-8-12(24-10-11)13(20)23-2/h8,10H,3-7,9H2,1-2H3,(H,17,21,22)
• InChIKey: UFIZTBRYDWUQHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({1-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl}methyl)thiophene-2-carboxylate
• IUPAC传统名: methyl 4-({1-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl}methyl)thiophene-2-carboxylate
• 别名: methyl 4-[(1-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]dec-8-yl)methyl]-2-thiophenecarboxylate

理论计算性质

JChem

• Acid pKa: 10.457615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2418907
• LogD (pH = 7.4): 0.48555928
• Log P: 1.0260483
• 摩尔折射率: 89.7101 cm^3
• 极化性: 34.42875 Å^3
• 极化表面积: 78.95 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: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.86
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5