methyl 1-ethoxy-2-oxo-8-[2-(pyridin-2-ylsulfanyl)acetyl]-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 404004
• 分子式: C19H25N3O5S
• 平均质量: 407.4839
• 单一同位素质量: 407.15149192
• SMILES: C12(C(CC(=O)N1OCC)C(=O)OC)CCN(C(=O)CSc1ncccc1)CC2
• Canonical SMILES: CCON1C(=O)CC(C21CCN(CC2)C(=O)CSc1ccccn1)C(=O)OC
• InChI: InChI=1S/C19H25N3O5S/c1-3-27-22-16(23)12-14(18(25)26-2)19(22)7-10-21(11-8-19)17(24)13-28-15-6-4-5-9-20-15/h4-6,9,14H,3,7-8,10-13H2,1-2H3
• InChIKey: JVNMULSAFDRAOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-ethoxy-2-oxo-8-[2-(pyridin-2-ylsulfanyl)acetyl]-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-ethoxy-2-oxo-8-[2-(pyridin-2-ylsulfanyl)acetyl]-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-ethoxy-2-oxo-8-[(2-pyridinylthio)acetyl]-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.526978
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.21938877
• LogD (pH = 7.4): 0.22220008
• Log P: 0.22223605
• 摩尔折射率: 104.2823 cm^3
• 极化性: 40.776775 Å^3
• 极化表面积: 89.04 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: 1.07
• LOG S: -3.08
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 7