2-cyclopentyl-9-[2-(4-fluorophenoxy)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 841455
• 分子式: C22H29FN2O3
• 平均质量: 388.4756632
• 单一同位素质量: 388.21622102
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)COc1ccc(F)cc1)CC2)C1CCCC1
• Canonical SMILES: Fc1ccc(cc1)OCC(=O)N1CCC2(CC1)CCC(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C22H29FN2O3/c23-17-5-7-19(8-6-17)28-15-21(27)24-13-11-22(12-14-24)10-9-20(26)25(16-22)18-3-1-2-4-18/h5-8,18H,1-4,9-16H2
• InChIKey: QESQHRROMZRTSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-9-[2-(4-fluorophenoxy)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-9-[2-(4-fluorophenoxy)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-9-[(4-fluorophenoxy)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 16.586319
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3159137
• LogD (pH = 7.4): 2.3159146
• Log P: 2.3159146
• 摩尔折射率: 104.0131 cm^3
• 极化性: 40.389393 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.9
• LOG S: -4.51
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4