3-ethyl-8-[(2S)-2-hydroxy-3-phenylpropanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 563510
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)[C@H](Cc1ccccc1)O)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)[C@H](Cc1ccccc1)O
• InChI: InChI=1S/C18H24N2O4/c1-2-19-13-18(24-17(19)23)8-10-20(11-9-18)16(22)15(21)12-14-6-4-3-5-7-14/h3-7,15,21H,2,8-13H2,1H3/t15-/m0/s1
• InChIKey: CUZGSMKEHNFANS-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-[(2S)-2-hydroxy-3-phenylpropanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-ethyl-8-[(2S)-2-hydroxy-3-phenylpropanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-ethyl-8-[(2S)-2-hydroxy-3-phenylpropanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 13.08068
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8069497
• LogD (pH = 7.4): 0.8069488
• Log P: 0.8069497
• 摩尔折射率: 89.0895 cm^3
• 极化性: 34.72575 Å^3
• 极化表面积: 70.08 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: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.25
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4