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

• ChemBase编号: 624075
• 分子式: C21H26ClFN2O2
• 平均质量: 392.8947432
• 单一同位素质量: 392.16668398
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)C3CCCC3)CC2)c(cc(cc1)Cl)F
• Canonical SMILES: Clc1ccc(c(c1)F)C(=O)N1CCC2(CC1)CCC(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C21H26ClFN2O2/c22-15-5-6-17(18(23)13-15)20(27)24-11-9-21(10-12-24)8-7-19(26)25(14-21)16-3-1-2-4-16/h5-6,13,16H,1-4,7-12,14H2
• InChIKey: LMQGHAYOCVKART-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(4-chloro-2-fluorobenzoyl)-2-cyclopentyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(4-chloro-2-fluorobenzoyl)-2-cyclopentyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(4-chloro-2-fluorobenzoyl)-2-cyclopentyl-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): 3.2572293
• LogD (pH = 7.4): 3.25723
• Log P: 3.25723
• 摩尔折射率: 103.5263 cm^3
• 极化性: 39.555656 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: 2.08
• LOG S: -3.84
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2