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

• ChemBase编号: 619758
• 分子式: C19H22ClFN2O2
• 平均质量: 364.8415832
• 单一同位素质量: 364.13538385
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)C3CC3)CC2)c(ccc(c1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)C1CC1)Cl
• InChI: InChI=1S/C19H22ClFN2O2/c20-16-4-1-13(21)11-15(16)18(25)22-9-7-19(8-10-22)6-5-17(24)23(12-19)14-2-3-14/h1,4,11,14H,2-3,5-10,12H2
• InChIKey: SVBAFYUVAQXLOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-chloro-5-fluorobenzoyl)-2-cyclopropyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2-chloro-5-fluorobenzoyl)-2-cyclopropyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2-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): 2.3680925
• LogD (pH = 7.4): 2.3680928
• Log P: 2.3680928
• 摩尔折射率: 94.3243 cm^3
• 极化性: 35.901566 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: 2.31
• LOG S: -3.83
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2