methyl 8-(2,3-dihydro-1H-inden-2-yl)-1-methoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 843504
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: C12(C(CC(=O)N1OC)C(=O)OC)CCN(C1Cc3c(C1)cccc3)CC2
• Canonical SMILES: CON1C(=O)CC(C21CCN(CC2)C1Cc2c(C1)cccc2)C(=O)OC
• InChI: InChI=1S/C20H26N2O4/c1-25-19(24)17-13-18(23)22(26-2)20(17)7-9-21(10-8-20)16-11-14-5-3-4-6-15(14)12-16/h3-6,16-17H,7-13H2,1-2H3
• InChIKey: CXXTVTUPZJSORA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.876966
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8077621
• LogD (pH = 7.4): -0.20521222
• Log P: 1.3830805
• 摩尔折射率: 97.0479 cm^3
• 极化性: 37.977383 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.53
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4