8-(2,2-diethylcyclopropanecarbonyl)-1-[(2-fluorophenyl)methoxy]-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 338319
• 分子式: C23H31FN2O3
• 平均质量: 402.5022432
• 单一同位素质量: 402.23187108
• SMILES: C1(C(C1)(CC)CC)C(=O)N1CCC2(N(C(=O)CC2)OCc2c(F)cccc2)CC1
• Canonical SMILES: CCC1(CC)CC1C(=O)N1CCC2(CC1)CCC(=O)N2OCc1ccccc1F
• InChI: InChI=1S/C23H31FN2O3/c1-3-22(4-2)15-18(22)21(28)25-13-11-23(12-14-25)10-9-20(27)26(23)29-16-17-7-5-6-8-19(17)24/h5-8,18H,3-4,9-16H2,1-2H3
• InChIKey: GQGNWEQGQIIMOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,2-diethylcyclopropanecarbonyl)-1-[(2-fluorophenyl)methoxy]-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(2,2-diethylcyclopropanecarbonyl)-1-[(2-fluorophenyl)methoxy]-1,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(2,2-diethylcyclopropyl)carbonyl]-1-[(2-fluorobenzyl)oxy]-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0958114
• LogD (pH = 7.4): 3.0958138
• Log P: 3.0958138
• 摩尔折射率: 108.5706 cm^3
• 极化性: 42.234394 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.5
• LOG S: -5.12
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6