9-(3-chloro-4-fluorobenzoyl)-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 679575
• 分子式: C17H20ClFN2O2
• 平均质量: 338.8043032
• 单一同位素质量: 338.11973379
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)C)CC1)c1cc(c(cc1)F)Cl
• Canonical SMILES: O=C1CCC2(CN1C)CCN(CC2)C(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C17H20ClFN2O2/c1-20-11-17(5-4-15(20)22)6-8-21(9-7-17)16(23)12-2-3-14(19)13(18)10-12/h2-3,10H,4-9,11H2,1H3
• InChIKey: LIOKOMVCFBGJFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3-chloro-4-fluorobenzoyl)-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(3-chloro-4-fluorobenzoyl)-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3-chloro-4-fluorobenzoyl)-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): 1.9025279
• LogD (pH = 7.4): 1.9025282
• Log P: 1.9025282
• 摩尔折射率: 87.1131 cm^3
• 极化性: 32.970245 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: 1.76
• LOG S: -3.17
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1