9-(4-chloro-2-fluorobenzoyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane

• ChemBase编号: 499403
• 分子式: C23H26ClFN2O
• 平均质量: 400.9167432
• 单一同位素质量: 400.17176936
• SMILES: c1(C(=O)N2CCC3(CC(CN(C3)C)c3ccccc3)CC2)c(cc(cc1)Cl)F
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)C(=O)c1ccc(cc1F)Cl)c1ccccc1
• InChI: InChI=1S/C23H26ClFN2O/c1-26-15-18(17-5-3-2-4-6-17)14-23(16-26)9-11-27(12-10-23)22(28)20-8-7-19(24)13-21(20)25/h2-8,13,18H,9-12,14-16H2,1H3
• InChIKey: SUNPLEBVDOVAFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(4-chloro-2-fluorobenzoyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 9-(4-chloro-2-fluorobenzoyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 9-(4-chloro-2-fluorobenzoyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0049963
• LogD (pH = 7.4): 2.3864348
• Log P: 4.353205
• 摩尔折射率: 112.0542 cm^3
• 极化性: 42.6888 Å^3
• 极化表面积: 23.55 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: 3.23
• LOG S: -4.88
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2