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

• ChemBase编号: 612386
• 分子式: C21H27FN2O2
• 平均质量: 358.4496832
• 单一同位素质量: 358.20565633
• SMILES: C1(C(=O)N2CCC3(CN(C(=O)CC3)CC)CC2)(CC1)c1ccc(cc1)F
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)C2(CC2)c2ccc(cc2)F)CCC1=O
• InChI: InChI=1S/C21H27FN2O2/c1-2-23-15-20(8-7-18(23)25)11-13-24(14-12-20)19(26)21(9-10-21)16-3-5-17(22)6-4-16/h3-6H,2,7-15H2,1H3
• InChIKey: NAAGFYADOIXCOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-[1-(4-fluorophenyl)cyclopropanecarbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-[1-(4-fluorophenyl)cyclopropanecarbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-{[1-(4-fluorophenyl)cyclopropyl]carbonyl}-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): 2.2707312
• LogD (pH = 7.4): 2.2707314
• Log P: 2.2707314
• 摩尔折射率: 98.3816 cm^3
• 极化性: 37.849125 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.94
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3