2-[2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 646102
• 分子式: C20H23ClN2O3
• 平均质量: 374.86122
• 单一同位素质量: 374.13972029
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)Cc2c3c(oc2)cc(c(c3)Cl)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)Cc1coc2c1cc(Cl)c(c2)C
• InChI: InChI=1S/C20H23ClN2O3/c1-13-8-17-15(10-16(13)21)14(11-26-17)9-18(24)23-7-5-20(12-23)4-3-6-22(2)19(20)25/h8,10-11H,3-7,9,12H2,1-2H3
• InChIKey: PCOAGZOAYZQYCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(5-chloro-6-methyl-1-benzofuran-3-yl)acetyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4799018
• LogD (pH = 7.4): 2.479902
• Log P: 2.479902
• 摩尔折射率: 100.2812 cm^3
• 极化性: 39.555042 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.5
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 2