methyl 1-methoxy-2-oxo-8-[2-(thiophen-3-yl)acetyl]-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 473755
• 分子式: C17H22N2O5S
• 平均质量: 366.43198
• 单一同位素质量: 366.12494281
• SMILES: C12(C(CC(=O)N1OC)C(=O)OC)CCN(C(=O)Cc1cscc1)CC2
• Canonical SMILES: CON1C(=O)CC(C21CCN(CC2)C(=O)Cc1cscc1)C(=O)OC
• InChI: InChI=1S/C17H22N2O5S/c1-23-16(22)13-10-15(21)19(24-2)17(13)4-6-18(7-5-17)14(20)9-12-3-8-25-11-12/h3,8,11,13H,4-7,9-10H2,1-2H3
• InChIKey: KIZDMEDBMITIFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-methoxy-2-oxo-8-[2-(thiophen-3-yl)acetyl]-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-methoxy-2-oxo-8-[2-(thiophen-3-yl)acetyl]-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-methoxy-2-oxo-8-(3-thienylacetyl)-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.876945
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.11196664
• LogD (pH = 7.4): 0.11196668
• Log P: 0.11196668
• 摩尔折射率: 90.7994 cm^3
• 极化性: 35.47216 Å^3
• 极化表面积: 76.15 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: 0
• Log P: 0.73
• LOG S: -2.5
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5