methyl 1-(2-methoxyethoxy)-2-oxo-8-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 468807
• 分子式: C22H30N2O6S
• 平均质量: 450.5484
• 单一同位素质量: 450.18245769
• SMILES: c1(C(=O)N2CCC3(C(CC(=O)N3OCCOC)C(=O)OC)CC2)c2c(sc1)CCCC2
• Canonical SMILES: COCCON1C(=O)CC(C21CCN(CC2)C(=O)c1csc2c1CCCC2)C(=O)OC
• InChI: InChI=1S/C22H30N2O6S/c1-28-11-12-30-24-19(25)13-17(21(27)29-2)22(24)7-9-23(10-8-22)20(26)16-14-31-18-6-4-3-5-15(16)18/h14,17H,3-13H2,1-2H3
• InChIKey: FAUCTPJCHATTSZ-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-1-benzothiophene-3-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-1-benzothiophene-3-carbonyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(2-methoxyethoxy)-2-oxo-8-(4,5,6,7-tetrahydro-1-benzothien-3-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): 1.6695193
• LogD (pH = 7.4): 1.6695194
• Log P: 1.6695194
• 摩尔折射率: 115.2118 cm^3
• 极化性: 44.28551 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: 1.87
• LOG S: -4.08
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 7