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

• ChemBase编号: 520226
• 分子式: C19H22ClFN2O2
• 平均质量: 364.8415832
• 单一同位素质量: 364.13538385
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cc(cc(c1)F)Cl)CC2)C1CC1
• Canonical SMILES: Fc1cc(Cl)cc(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C19H22ClFN2O2/c20-14-9-13(10-15(21)11-14)18(25)22-7-5-19(6-8-22)4-3-17(24)23(12-19)16-1-2-16/h9-11,16H,1-8,12H2
• InChIKey: GPYFZJSJTQZBCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3-chloro-5-fluorobenzoyl)-2-cyclopropyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(3-chloro-5-fluorobenzoyl)-2-cyclopropyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3-chloro-5-fluorobenzoyl)-2-cyclopropyl-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): 2.3680923
• LogD (pH = 7.4): 2.3680928
• Log P: 2.3680928
• 摩尔折射率: 94.3243 cm^3
• 极化性: 35.892834 Å^3
• 极化表面积: 40.62 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: 1.61
• LOG S: -3.23
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2