9-(3-chloro-5-fluorobenzoyl)-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 442567
• 分子式: C18H22ClFN2O3
• 平均质量: 368.8302832
• 单一同位素质量: 368.13029847
• SMILES: C(=O)(c1cc(cc(c1)F)Cl)N1CCC2(CN(C(=O)CC2)CCO)CC1
• Canonical SMILES: OCCN1CC2(CCC1=O)CCN(CC2)C(=O)c1cc(F)cc(c1)Cl
• InChI: InChI=1S/C18H22ClFN2O3/c19-14-9-13(10-15(20)11-14)17(25)21-5-3-18(4-6-21)2-1-16(24)22(12-18)7-8-23/h9-11,23H,1-8,12H2
• InChIKey: XEPVUVQLSYXMJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3-chloro-5-fluorobenzoyl)-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(3-chloro-5-fluorobenzoyl)-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3-chloro-5-fluorobenzoyl)-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.212426
• LogD (pH = 7.4): 1.2124262
• Log P: 1.2124262
• 摩尔折射率: 93.4054 cm^3
• 极化性: 35.447533 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: 0.62
• LOG S: -2.42
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3