8-[2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetyl]-2-ethyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 443362
• 分子式: C21H25ClN2O3
• 平均质量: 388.8878
• 单一同位素质量: 388.15537035
• SMILES: c1(c2c(oc1)cc(c(c2)Cl)C)CC(=O)N1CCC2(CN(C(=O)C2)CC)CC1
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)Cc1coc2c1cc(Cl)c(c2)C
• InChI: InChI=1S/C21H25ClN2O3/c1-3-23-13-21(11-20(23)26)4-6-24(7-5-21)19(25)9-15-12-27-18-8-14(2)17(22)10-16(15)18/h8,10,12H,3-7,9,11,13H2,1-2H3
• InChIKey: SGSGXUWMVGBUFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetyl]-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetyl]-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(5-chloro-6-methyl-1-benzofuran-3-yl)acetyl]-2-ethyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3247755
• LogD (pH = 7.4): 2.3247757
• Log P: 2.3247757
• 摩尔折射率: 104.978 cm^3
• 极化性: 41.393436 Å^3
• 极化表面积: 53.76 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: 3.45
• LOG S: -4.98
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3