methyl 2-oxo-8-(2-phenylethyl)-1-propoxy-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 364260
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: C12(C(CC(=O)N1OCCC)C(=O)OC)CCN(CC2)CCc1ccccc1
• Canonical SMILES: CCCON1C(=O)CC(C21CCN(CC2)CCc1ccccc1)C(=O)OC
• InChI: InChI=1S/C21H30N2O4/c1-3-15-27-23-19(24)16-18(20(25)26-2)21(23)10-13-22(14-11-21)12-9-17-7-5-4-6-8-17/h4-8,18H,3,9-16H2,1-2H3
• InChIKey: KEQJSXOVXUSYFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-oxo-8-(2-phenylethyl)-1-propoxy-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 2-oxo-8-(2-phenylethyl)-1-propoxy-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 2-oxo-8-(2-phenylethyl)-1-propoxy-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.86861
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.91214174
• LogD (pH = 7.4): 0.76987535
• Log P: 2.1627553
• 摩尔折射率: 103.3407 cm^3
• 极化性: 40.61643 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.28
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8