9-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 415242
• 分子式: C22H29FN2O2
• 平均质量: 372.4762632
• 单一同位素质量: 372.2213064
• SMILES: C1(C(C1)(C)C)(C(=O)N1CCC2(CN(C(=O)CC2)C)CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1(C)C)C(=O)N1CCC2(CC1)CCC(=O)N(C2)C
• InChI: InChI=1S/C22H29FN2O2/c1-20(2)14-22(20,16-4-6-17(23)7-5-16)19(27)25-12-10-21(11-13-25)9-8-18(26)24(3)15-21/h4-7H,8-15H2,1-3H3
• InChIKey: UBOQJTJXJIUKCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-{[1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]carbonyl}-2-methyl-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): 2.5009894
• LogD (pH = 7.4): 2.5009897
• Log P: 2.50099
• 摩尔折射率: 102.6567 cm^3
• 极化性: 39.685856 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: 2.99
• LOG S: -4.47
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2