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

• ChemBase编号: 711548
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)Cc2c3c(oc2)ccc(c3)CC)CC1
• Canonical SMILES: CCc1ccc2c(c1)c(co2)CC(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C21H26N2O3/c1-3-15-5-6-18-17(11-15)16(13-26-18)12-19(24)23-10-8-21(14-23)7-4-9-22(2)20(21)25/h5-6,11,13H,3-4,7-10,12,14H2,1-2H3
• InChIKey: BDLMRBTYUYMWEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(5-ethyl-1-benzofuran-3-yl)acetyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[2-(5-ethyl-1-benzofuran-3-yl)acetyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(5-ethyl-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): 2.3204257
• LogD (pH = 7.4): 2.3204262
• Log P: 2.3204262
• 摩尔折射率: 100.0774 cm^3
• 极化性: 39.52073 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: 2.95
• LOG S: -4.3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3