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

• ChemBase编号: 422038
• 分子式: C18H22ClFN2O3
• 平均质量: 368.8302832
• 单一同位素质量: 368.13029847
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)COc1cc(c(cc1)F)Cl)CC2)C
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)C)COc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C18H22ClFN2O3/c1-21-12-18(5-4-16(21)23)6-8-22(9-7-18)17(24)11-25-13-2-3-15(20)14(19)10-13/h2-3,10H,4-9,11-12H2,1H3
• InChIKey: SICSWEMPJCZTJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.58628
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5652572
• LogD (pH = 7.4): 1.5652573
• Log P: 1.5652573
• 摩尔折射率: 92.4047 cm^3
• 极化性: 35.72997 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: 2.34
• LOG S: -3.89
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3