7-cyclopentyl-2-[2-(4-fluorophenoxy)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 515014
• 分子式: C21H27FN2O3
• 平均质量: 374.4490832
• 单一同位素质量: 374.20057095
• SMILES: C12(C(=O)N(C3CCCC3)CCC2)CN(C(=O)COc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)OCC(=O)N1CCC2(C1)CCCN(C2=O)C1CCCC1
• InChI: InChI=1S/C21H27FN2O3/c22-16-6-8-18(9-7-16)27-14-19(25)23-13-11-21(15-23)10-3-12-24(20(21)26)17-4-1-2-5-17/h6-9,17H,1-5,10-15H2
• InChIKey: BGFLLHYNIUYUIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopentyl-2-[2-(4-fluorophenoxy)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclopentyl-2-[2-(4-fluorophenoxy)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclopentyl-2-[(4-fluorophenoxy)acetyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 16.57672
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3832784
• LogD (pH = 7.4): 2.3832803
• Log P: 2.3832803
• 摩尔折射率: 99.4639 cm^3
• 极化性: 38.555557 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: 2.76
• LOG S: -4.29
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4