9-[(2-chloro-5-fluorophenyl)methyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 657943
• 分子式: C17H22ClFN2O
• 平均质量: 324.8207832
• 单一同位素质量: 324.14046923
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(ccc(c1)F)Cl)CC2)C
• Canonical SMILES: Fc1ccc(c(c1)CN1CCC2(CC1)CCC(=O)N(C2)C)Cl
• InChI: InChI=1S/C17H22ClFN2O/c1-20-12-17(5-4-16(20)22)6-8-21(9-7-17)11-13-10-14(19)2-3-15(13)18/h2-3,10H,4-9,11-12H2,1H3
• InChIKey: WMSRGPPCQPNGDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.43353325
• LogD (pH = 7.4): 2.1168807
• Log P: 2.5459325
• 摩尔折射率: 86.784 cm^3
• 极化性: 33.403378 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.75
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2