methyl 1-ethoxy-8-[2-(methylsulfanyl)pyridine-3-carbonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 700415
• 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)c1c(nccc1)SC)CC2
• Canonical SMILES: CCON1C(=O)CC(C21CCN(CC2)C(=O)c1cccnc1SC)C(=O)OC
• InChI: InChI=1S/C19H25N3O5S/c1-4-27-22-15(23)12-14(18(25)26-2)19(22)7-10-21(11-8-19)17(24)13-6-5-9-20-16(13)28-3/h5-6,9,14H,4,7-8,10-12H2,1-3H3
• InChIKey: BBLHDEILFHYLHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-ethoxy-8-[2-(methylsulfanyl)pyridine-3-carbonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-ethoxy-8-[2-(methylsulfanyl)pyridine-3-carbonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-ethoxy-8-{[2-(methylthio)-3-pyridinyl]carbonyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.86916
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.71289355
• LogD (pH = 7.4): 0.71316606
• Log P: 0.7131695
• 摩尔折射率: 105.3063 cm^3
• 极化性: 40.57241 Å^3
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.6
• LOG S: -2.68
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 6