8-(3-chloro-4-hydroxybenzoyl)-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 759191
• 分子式: C18H23ClN2O3
• 平均质量: 350.83982
• 单一同位素质量: 350.13972029
• SMILES: N1(C(=O)c2cc(c(cc2)O)Cl)CC2(CN(C(=O)CC2)CC)CCC1
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)c2ccc(c(c2)Cl)O)CCC1=O
• InChI: InChI=1S/C18H23ClN2O3/c1-2-20-11-18(8-6-16(20)23)7-3-9-21(12-18)17(24)13-4-5-15(22)14(19)10-13/h4-5,10,22H,2-3,6-9,11-12H2,1H3
• InChIKey: JAWBSHQLGNCJKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-chloro-4-hydroxybenzoyl)-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(3-chloro-4-hydroxybenzoyl)-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(3-chloro-4-hydroxybenzoyl)-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 6.9554033
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9541327
• LogD (pH = 7.4): 1.4001243
• Log P: 1.9689764
• 摩尔折射率: 93.4722 cm^3
• 极化性: 35.70519 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.62
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2