2-(2-methoxyphenoxy)-N-{[8-(thiophene-2-sulfonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide

• ChemBase编号: 313318
• 分子式: C22H28N2O6S2
• 平均质量: 480.59752
• 单一同位素质量: 480.13887863
• SMILES: S(=O)(=O)(c1sccc1)N1CCC2(OC(CNC(=O)COc3c(OC)cccc3)CC2)CC1
• Canonical SMILES: COc1ccccc1OCC(=O)NCC1CCC2(O1)CCN(CC2)S(=O)(=O)c1cccs1
• InChI: InChI=1S/C22H28N2O6S2/c1-28-18-5-2-3-6-19(18)29-16-20(25)23-15-17-8-9-22(30-17)10-12-24(13-11-22)32(26,27)21-7-4-14-31-21/h2-7,14,17H,8-13,15-16H2,1H3,(H,23,25)
• InChIKey: PPBLGMVPIKQARN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyphenoxy)-N-{[8-(thiophene-2-sulfonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• IUPAC传统名: 2-(2-methoxyphenoxy)-N-{[8-(thiophene-2-sulfonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• 别名: 2-(2-methoxyphenoxy)-N-{[8-(2-thienylsulfonyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.301126
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.704681
• LogD (pH = 7.4): 1.704681
• Log P: 1.704681
• 摩尔折射率: 119.6702 cm^3
• 极化性: 47.87658 Å^3
• 极化表面积: 94.17 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: 7
• 质子供体: 1
• Log P: 2.0
• LOG S: -4.5
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 6