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

• ChemBase编号: 561567
• 分子式: C21H27FN2O3
• 平均质量: 374.4490832
• 单一同位素质量: 374.20057095
• SMILES: C1(C(=O)N2CCC3(CN(C(=O)CC3)CCO)CC2)(CC1)c1ccc(cc1)F
• Canonical SMILES: OCCN1CC2(CCN(CC2)C(=O)C2(CC2)c2ccc(cc2)F)CCC1=O
• InChI: InChI=1S/C21H27FN2O3/c22-17-3-1-16(2-4-17)21(7-8-21)19(27)23-11-9-20(10-12-23)6-5-18(26)24(15-20)13-14-25/h1-4,25H,5-15H2
• InChIKey: WXXACYNWXBJZNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[1-(4-fluorophenyl)cyclopropanecarbonyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[1-(4-fluorophenyl)cyclopropanecarbonyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-{[1-(4-fluorophenyl)cyclopropyl]carbonyl}-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2238213
• LogD (pH = 7.4): 1.2238215
• Log P: 1.2238215
• 摩尔折射率: 99.9253 cm^3
• 极化性: 38.49758 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.07
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4