9-(2-chloro-6-fluorobenzoyl)-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 485998
• 分子式: C18H22ClFN2O3
• 平均质量: 368.8302832
• 单一同位素质量: 368.13029847
• SMILES: C(=O)(c1c(F)cccc1Cl)N1CCC2(CN(C(=O)CC2)CCO)CC1
• Canonical SMILES: OCCN1CC2(CCC1=O)CCN(CC2)C(=O)c1c(F)cccc1Cl
• InChI: InChI=1S/C18H22ClFN2O3/c19-13-2-1-3-14(20)16(13)17(25)21-8-6-18(7-9-21)5-4-15(24)22(12-18)10-11-23/h1-3,23H,4-12H2
• InChIKey: AYMUWSYRXWPBMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-chloro-6-fluorobenzoyl)-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2-chloro-6-fluorobenzoyl)-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2-chloro-6-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): 1.2124261
• LogD (pH = 7.4): 1.2124262
• Log P: 1.2124262
• 摩尔折射率: 93.4054 cm^3
• 极化性: 35.46334 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: 0.3
• LOG S: -3.46
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3