7-(2-hydroxyethyl)-6-oxo-N-(2-phenylethyl)-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 611166
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C12(C(=O)N(CCC2)CCO)CN(C(=O)NCCc2ccccc2)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C19H27N3O3/c23-14-13-21-11-4-8-19(17(21)24)9-12-22(15-19)18(25)20-10-7-16-5-2-1-3-6-16/h1-3,5-6,23H,4,7-15H2,(H,20,25)
• InChIKey: LKBHGVZNUDCNLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxyethyl)-6-oxo-N-(2-phenylethyl)-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: 7-(2-hydroxyethyl)-6-oxo-N-(2-phenylethyl)-2,7-diazaspiro[4.5]decane-2-carboxamide
• 别名: 7-(2-hydroxyethyl)-6-oxo-N-(2-phenylethyl)-2,7-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.170114
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5821353
• LogD (pH = 7.4): 0.5821357
• Log P: 0.5821357
• 摩尔折射率: 96.1055 cm^3
• 极化性: 36.995502 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.43
• LOG S: -2.94
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5