8-[2-(3-chloro-4-fluorophenoxy)acetyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 736972
• 分子式: C17H20ClFN2O3
• 平均质量: 354.8037032
• 单一同位素质量: 354.11464841
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)COc1cc(c(cc1)F)Cl)CC2)C
• Canonical SMILES: O=C(N1CCC2(CC1)CC(=O)N(C2)C)COc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C17H20ClFN2O3/c1-20-11-17(9-15(20)22)4-6-21(7-5-17)16(23)10-24-12-2-3-14(19)13(18)8-12/h2-3,8H,4-7,9-11H2,1H3
• InChIKey: KRYFBSVRDXANPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(3-chloro-4-fluorophenoxy)acetyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[2-(3-chloro-4-fluorophenoxy)acetyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(3-chloro-4-fluorophenoxy)acetyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 16.586277
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1206886
• LogD (pH = 7.4): 1.1206887
• Log P: 1.1206887
• 摩尔折射率: 87.8037 cm^3
• 极化性: 33.904922 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.59
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3