methyl 8-(1-benzothiophen-2-ylmethyl)-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 342900
• 分子式: C22H28N2O5S
• 平均质量: 432.53312
• 单一同位素质量: 432.17189301
• SMILES: C12(C(CC(=O)N1OCCOC)C(=O)OC)CCN(Cc1sc3c(c1)cccc3)CC2
• Canonical SMILES: COCCON1C(=O)CC(C21CCN(CC2)Cc1cc2c(s1)cccc2)C(=O)OC
• InChI: InChI=1S/C22H28N2O5S/c1-27-11-12-29-24-20(25)14-18(21(26)28-2)22(24)7-9-23(10-8-22)15-17-13-16-5-3-4-6-19(16)30-17/h3-6,13,18H,7-12,14-15H2,1-2H3
• InChIKey: HUJWRJPXAFKFMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-(1-benzothiophen-2-ylmethyl)-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-(1-benzothiophen-2-ylmethyl)-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-(1-benzothien-2-ylmethyl)-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.863665
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1215765
• LogD (pH = 7.4): 0.55889595
• Log P: 1.9562523
• 摩尔折射率: 113.4808 cm^3
• 极化性: 45.71568 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.34
• LOG S: -5.21
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 8