methyl 1-(2-methoxyethoxy)-2-oxo-8-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 491095
• 分子式: C22H30N2O6S
• 平均质量: 450.5484
• 单一同位素质量: 450.18245769
• SMILES: C12(C(CC(=O)N1OCCOC)C(=O)OC)CCN(C(=O)c1scc3c1CCCC3)CC2
• Canonical SMILES: COCCON1C(=O)CC(C21CCN(CC2)C(=O)c1scc2c1CCCC2)C(=O)OC
• InChI: InChI=1S/C22H30N2O6S/c1-28-11-12-30-24-18(25)13-17(21(27)29-2)22(24)7-9-23(10-8-22)20(26)19-16-6-4-3-5-15(16)14-31-19/h14,17H,3-13H2,1-2H3
• InChIKey: UIXNYBBYSNATEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(2-methoxyethoxy)-2-oxo-8-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-(2-methoxyethoxy)-2-oxo-8-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(2-methoxyethoxy)-2-oxo-8-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.863644
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6695194
• LogD (pH = 7.4): 1.6695194
• Log P: 1.6695194
• 摩尔折射率: 115.0578 cm^3
• 极化性: 44.287304 Å^3
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.07
• LOG S: -4.25
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 7