9-(2-fluorobenzoyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 613089
• 分子式: C23H25FN2O2
• 平均质量: 380.4552032
• 单一同位素质量: 380.19000627
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(C(=O)c1c(F)cccc1)CC2)C
• Canonical SMILES: O=C1N(C)CC2(CC1c1ccccc1)CCN(CC2)C(=O)c1ccccc1F
• InChI: InChI=1S/C23H25FN2O2/c1-25-16-23(15-19(21(25)27)17-7-3-2-4-8-17)11-13-26(14-12-23)22(28)18-9-5-6-10-20(18)24/h2-10,19H,11-16H2,1H3
• InChIKey: IBDPDBREMGLVKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-fluorobenzoyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2-fluorobenzoyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2-fluorobenzoyl)-2-methyl-4-phenyl-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): 2.9752736
• LogD (pH = 7.4): 2.9752738
• Log P: 2.9752738
• 摩尔折射率: 106.9778 cm^3
• 极化性: 40.576824 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: 1.89
• LOG S: -3.59
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2