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

• ChemBase编号: 354104
• 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(c(cc1)F)Cl)CC2)C1CC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCN(CC2)C(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C19H22ClFN2O2/c20-15-11-13(1-4-16(15)21)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: PAXSQGUDLFBNEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3-chloro-4-fluorobenzoyl)-2-cyclopropyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(3-chloro-4-fluorobenzoyl)-2-cyclopropyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3-chloro-4-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: 35.914337 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: 2.13
• LOG S: -3.68
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2