9-[2-(4-chlorophenyl)-2-hydroxyacetyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 736842
• 分子式: C19H25ClN2O3
• 平均质量: 364.8664
• 单一同位素质量: 364.15537035
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CC)CC1)C(c1ccc(cc1)Cl)O
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)C(c2ccc(cc2)Cl)O)CCC1=O
• InChI: InChI=1S/C19H25ClN2O3/c1-2-21-13-19(8-7-16(21)23)9-11-22(12-10-19)18(25)17(24)14-3-5-15(20)6-4-14/h3-6,17,24H,2,7-13H2,1H3
• InChIKey: UFUVMCZGYNXKLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(4-chlorophenyl)-2-hydroxyacetyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(4-chlorophenyl)-2-hydroxyacetyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(4-chlorophenyl)(hydroxy)acetyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 12.411589
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3816409
• LogD (pH = 7.4): 1.3816369
• Log P: 1.3816411
• 摩尔折射率: 97.0349 cm^3
• 极化性: 37.736267 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.7
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3