methyl 1-ethoxy-2-oxo-8-(thian-4-yl)-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 716364
• 分子式: C17H28N2O4S
• 平均质量: 356.48022
• 单一同位素质量: 356.17697839
• SMILES: C12(C(CC(=O)N1OCC)C(=O)OC)CCN(CC2)C1CCSCC1
• Canonical SMILES: CCON1C(=O)CC(C21CCN(CC2)C1CCSCC1)C(=O)OC
• InChI: InChI=1S/C17H28N2O4S/c1-3-23-19-15(20)12-14(16(21)22-2)17(19)6-8-18(9-7-17)13-4-10-24-11-5-13/h13-14H,3-12H2,1-2H3
• InChIKey: DLQCKZMUIKMCPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-ethoxy-2-oxo-8-(thian-4-yl)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-ethoxy-2-oxo-8-(thian-4-yl)-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-ethoxy-2-oxo-8-(tetrahydro-2H-thiopyran-4-yl)-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.869179
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.824847
• LogD (pH = 7.4): -1.3598641
• Log P: 0.47975877
• 摩尔折射率: 93.9022 cm^3
• 极化性: 37.14855 Å^3
• 极化表面积: 59.08 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: 1.36
• LOG S: -2.96
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5