2-(2-chloro-5-fluorobenzoyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 535198
• 分子式: C16H18ClFN2O2
• 平均质量: 324.7777232
• 单一同位素质量: 324.10408373
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)c2c(ccc(c2)F)Cl)CC1
• Canonical SMILES: Fc1ccc(c(c1)C(=O)N1CCC2(C1)CCCN(C2=O)C)Cl
• InChI: InChI=1S/C16H18ClFN2O2/c1-19-7-2-5-16(15(19)22)6-8-20(10-16)14(21)12-9-11(18)3-4-13(12)17/h3-4,9H,2,5-8,10H2,1H3
• InChIKey: RHNWRTUDRKZTIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-5-fluorobenzoyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(2-chloro-5-fluorobenzoyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(2-chloro-5-fluorobenzoyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9698936
• LogD (pH = 7.4): 1.9698939
• Log P: 1.9698939
• 摩尔折射率: 82.5639 cm^3
• 极化性: 31.1316 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.11
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1